CID 14451915

126739-90-0

Structural Information

Molecular Formula

C₁₀H₇NO₄

SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)O)C#N

InChI

InChI=1S/C10H7NO4/c1-15-10(14)8-3-6(5-11)2-7(4-8)9(12)13/h2-4H,1H3,(H,12,13)

InChIKey

WHSHUFHWIYUPNQ-UHFFFAOYSA-N

Compound name

3-cyano-5-methoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.0375 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

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]+	206.04478	143.4
[M+Na]+	228.02672	153.6
[M-H]-	204.03022	146.0
[M+NH4]+	223.07132	159.9
[M+K]+	244.00066	151.6
[M+H-H2O]+	188.03476	131.4
[M+HCOO]-	250.03570	162.0
[M+CH3COO]-	264.05135	194.9
[M+Na-2H]-	226.01217	146.4
[M]+	205.03695	140.2
[M]-	205.03805	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe