CID 4962162

3-(benzylsulfamoyl)-4-methylbenzoic acid

Structural Information

Molecular Formula
C15H15NO4S
SMILES
CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C15H15NO4S/c1-11-7-8-13(15(17)18)9-14(11)21(19,20)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,17,18)
InChIKey
CCEGNRQMNOCQTN-UHFFFAOYSA-N
Compound name
3-(benzylsulfamoyl)-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07217 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07945 167.1
[M+Na]+ 328.06139 174.1
[M-H]- 304.06489 172.7
[M+NH4]+ 323.10599 181.1
[M+K]+ 344.03533 169.6
[M+H-H2O]+ 288.06943 159.8
[M+HCOO]- 350.07037 184.2
[M+CH3COO]- 364.08602 200.8
[M+Na-2H]- 326.04684 170.4
[M]+ 305.07162 169.3
[M]- 305.07272 169.3
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.