CID 977985

701272-37-9

Structural Information

Molecular Formula
C11H15NO4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)NC(C)C)C(=O)O
InChI
InChI=1S/C11H15NO4S/c1-7(2)12-17(15,16)9-5-4-8(3)10(6-9)11(13)14/h4-7,12H,1-3H3,(H,13,14)
InChIKey
RQIUXSOALNIUDT-UHFFFAOYSA-N
Compound name
2-methyl-5-(propan-2-ylsulfamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.07217 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.079446 154.1
[M+Na]+ 280.061388 161.1
[M-H]- 256.064894 156.7
[M+NH4]+ 275.105993 170.5
[M+K]+ 296.035328 158.5
[M+H-H2O]+ 240.069430 148.3
[M+HCOO]- 302.070371 169.8
[M+CH3COO]- 316.086021 193.7
[M+Na-2H]- 278.046836 155.5
[M]+ 257.07162142 156.8
[M]- 257.07271858 156.8
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.