CID 6232

Toluene-4-sulphonanilide

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CC1=CC=C(C=C1)S(=NC2=CC=CC=C2)(=O)O
InChI
InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10H,1H3,(H,14,15,16)
InChIKey
YDKQMFIFPNBOAT-UHFFFAOYSA-N
Compound name
4-methyl-N-phenylbenzenesulfonimidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.0667 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.073976 152.9
[M+Na]+ 270.055918 161.2
[M-H]- 246.059424 160.1
[M+NH4]+ 265.100523 170.4
[M+K]+ 286.029858 156.7
[M+H-H2O]+ 230.063960 145.9
[M+HCOO]- 292.064901 172.8
[M+CH3COO]- 306.080551 191.0
[M+Na-2H]- 268.041366 158.9
[M]+ 247.06615142 154.3
[M]- 247.06724858 154.3
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.