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]+ 272.09511 158.8
[M+Na]+ 294.07705 166.0
[M-H]- 270.08055 161.4
[M+NH4]+ 289.12165 174.8
[M+K]+ 310.05099 163.2
[M+H-H2O]+ 254.08509 153.3
[M+HCOO]- 316.08603 173.7
[M+CH3COO]- 330.10168 195.6
[M+Na-2H]- 292.06250 161.9
[M]+ 271.08728 161.8
[M]- 271.08838 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.