(e)-3-[4-[2-hydroxy-3-methoxy-5-[(e)-3-methylbut-1-enyl]phenoxy]-3,5-dinitro-phenyl]prop-2-enoic acid (C21H20N2O9)

Structural Information

Molecular Formula

SMILES

CC(C)/C=C/C1=CC(=C(C(=C1)OC2=C(C=C(C=C2[N+](=O)[O-])/C=C/C(=O)O)[N+](=O)[O-])O)OC

InChI

InChI=1S/C21H20N2O9/c1-12(2)4-5-14-10-17(31-3)20(26)18(11-14)32-21-15(22(27)28)8-13(6-7-19(24)25)9-16(21)23(29)30/h4-12,26H,1-3H3,(H,24,25)/b5-4+,7-6+

InChIKey

HTHWKHFDYPBXMM-YTXTXJHMSA-N

Compound name

(E)-3-[4-[2-hydroxy-3-methoxy-5-[(E)-3-methylbut-1-enyl]phenoxy]-3,5-dinitrophenyl]prop-2-enoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	445.124156	202.4
[M+Na]+	467.106098	199.9
[M-H]-	443.109604	195.5
[M+NH4]+	462.150703	198.8
[M+K]+	483.080038	194.1
[M+H-H2O]+	427.114140	202.2
[M+HCOO]-	489.115081	209.9
[M+CH3COO]-	503.130731	215.5
[M+Na-2H]-	465.091546	203.6
[M]+	444.11633142	183.1
[M]-	444.11742858	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.124156

202.4

[M+Na]+

467.106098

199.9

[M-H]-

443.109604

195.5

[M+NH4]+

462.150703

198.8

[M+K]+

483.080038

194.1

[M+H-H2O]+

427.114140

202.2

[M+HCOO]-

489.115081

209.9

[M+CH3COO]-

503.130731

215.5

[M+Na-2H]-

465.091546

203.6

[M]+

444.11633142

183.1

[M]-

444.11742858

183.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(e)-3-[4-[2-hydroxy-3-methoxy-5-[(e)-3-methylbut-1-enyl]phenoxy]-3,5-dinitro-phenyl]prop-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe