PubChemLite - Nsc692752 (C25H26Cl2O8)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC

InChI

InChI=1S/C25H26Cl2O8/c1-25(2,3)35-20(28)12-15(13-8-16(23(29)33-6)21(31-4)18(26)10-13)14-9-17(24(30)34-7)22(32-5)19(27)11-14/h8-12H,1-7H3

InChIKey

QKFJMJDWATTXSX-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-methoxybenzoate

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]+	525.10774	209.3
[M+Na]+	547.08968	217.3
[M-H]-	523.09318	216.5
[M+NH4]+	542.13428	217.6
[M+K]+	563.06362	215.0
[M+H-H2O]+	507.09772	203.5
[M+HCOO]-	569.09866	218.0
[M+CH3COO]-	583.11431	243.1
[M+Na-2H]-	545.07513	205.2
[M]+	524.09991	224.2
[M]-	524.10101	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.10774

209.3

[M+Na]+

547.08968

217.3

[M-H]-

523.09318

216.5

[M+NH4]+

542.13428

217.6

[M+K]+

563.06362

215.0

[M+H-H2O]+

507.09772

203.5

[M+HCOO]-

569.09866

218.0

[M+CH3COO]-

583.11431

243.1

[M+Na-2H]-

545.07513

205.2

[M]+

524.09991

224.2

[M]-

524.10101

224.2

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

Nsc692752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe