CID 2471310

4-[(cyanomethanesulfonyl)methyl]benzoic acid

Structural Information

Molecular Formula

C₁₀H₉NO₄S

SMILES

C1=CC(=CC=C1CS(=O)(=O)CC#N)C(=O)O

InChI

InChI=1S/C10H9NO4S/c11-5-6-16(14,15)7-8-1-3-9(4-2-8)10(12)13/h1-4H,6-7H2,(H,12,13)

InChIKey

YJGKMKJXCJYKNU-UHFFFAOYSA-N

Compound name

4-(cyanomethylsulfonylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 239.02522 Da
Monoisotopic Mass: 0.4
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]+	240.032496	158.7
[M+Na]+	262.014438	168.7
[M-H]-	238.017944	161.6
[M+NH4]+	257.059043	174.3
[M+K]+	277.988378	165.6
[M+H-H2O]+	222.022480	146.7
[M+HCOO]-	284.023421	171.9
[M+CH3COO]-	298.039071	196.6
[M+Na-2H]-	259.999886	161.0
[M]+	239.02467142	156.6
[M]-	239.02576858	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe