CID 45336113

3-[(cyanomethyl)sulfamoyl]-4-methylbenzoic acid

Structural Information

Molecular Formula
C10H10N2O4S
SMILES
CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NCC#N
InChI
InChI=1S/C10H10N2O4S/c1-7-2-3-8(10(13)14)6-9(7)17(15,16)12-5-4-11/h2-3,6,12H,5H2,1H3,(H,13,14)
InChIKey
MJTQRKUVVKQARB-UHFFFAOYSA-N
Compound name
3-(cyanomethylsulfamoyl)-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.03613 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.04341 162.6
[M+Na]+ 277.02535 172.1
[M-H]- 253.02885 165.5
[M+NH4]+ 272.06995 177.4
[M+K]+ 292.99929 169.4
[M+H-H2O]+ 237.03339 150.3
[M+HCOO]- 299.03433 176.3
[M+CH3COO]- 313.04998 202.4
[M+Na-2H]- 275.01080 164.6
[M]+ 254.03558 159.9
[M]- 254.03668 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.