CID 2119857

5-(tert-butylsulfamoyl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C12H17NO4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)NC(C)(C)C)C(=O)O
InChI
InChI=1S/C12H17NO4S/c1-8-5-6-9(7-10(8)11(14)15)18(16,17)13-12(2,3)4/h5-7,13H,1-4H3,(H,14,15)
InChIKey
IIROBGLFXFAJHS-UHFFFAOYSA-N
Compound name
5-(tert-butylsulfamoyl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.08783 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.095106 158.8
[M+Na]+ 294.077048 166.0
[M-H]- 270.080554 161.4
[M+NH4]+ 289.121653 174.8
[M+K]+ 310.050988 163.2
[M+H-H2O]+ 254.085090 153.3
[M+HCOO]- 316.086031 173.7
[M+CH3COO]- 330.101681 195.6
[M+Na-2H]- 292.062496 161.9
[M]+ 271.08728142 161.8
[M]- 271.08837858 161.8
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.