CID 6476206

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

Structural Information

Molecular Formula
C21H20N2O9
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.11688 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12416 202.4
[M+Na]+ 467.10610 199.9
[M-H]- 443.10960 195.5
[M+NH4]+ 462.15070 198.8
[M+K]+ 483.08004 194.1
[M+H-H2O]+ 427.11414 202.2
[M+HCOO]- 489.11508 209.9
[M+CH3COO]- 503.13073 215.5
[M+Na-2H]- 465.09155 203.6
[M]+ 444.11633 183.1
[M]- 444.11743 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.