CID 25755921

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

Structural Information

Molecular Formula
C11H14ClNO4S
SMILES
CC(C)(C)NS(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C11H14ClNO4S/c1-11(2,3)13-18(16,17)7-4-5-9(12)8(6-7)10(14)15/h4-6,13H,1-3H3,(H,14,15)
InChIKey
OAIIGYWJPJDWMF-UHFFFAOYSA-N
Compound name
5-(tert-butylsulfamoyl)-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

291.0332 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.04048 159.8
[M+Na]+ 314.02242 168.2
[M-H]- 290.02592 162.9
[M+NH4]+ 309.06702 176.0
[M+K]+ 329.99636 163.8
[M+H-H2O]+ 274.03046 155.6
[M+HCOO]- 336.03140 170.7
[M+CH3COO]- 350.04705 196.3
[M+Na-2H]- 312.00787 163.2
[M]+ 291.03265 164.6
[M]- 291.03375 164.6
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

patents stripe