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]+ 258.07945 154.1
[M+Na]+ 280.06139 161.1
[M-H]- 256.06489 156.7
[M+NH4]+ 275.10599 170.5
[M+K]+ 296.03533 158.5
[M+H-H2O]+ 240.06943 148.3
[M+HCOO]- 302.07037 169.8
[M+CH3COO]- 316.08602 193.7
[M+Na-2H]- 278.04684 155.5
[M]+ 257.07162 156.8
[M]- 257.07272 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.