CID 66894

Methanesulfonic acid aniline

Structural Information

Molecular Formula
C7H9NO3S
SMILES
C1=CC=C(C=C1)NCS(=O)(=O)O
InChI
InChI=1S/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)
InChIKey
QKZIVVMOMKTVIK-UHFFFAOYSA-N
Compound name
anilinomethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

648
Patents

187.03032 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03760 135.6
[M+Na]+ 210.01954 143.3
[M-H]- 186.02304 138.2
[M+NH4]+ 205.06414 154.6
[M+K]+ 225.99348 140.3
[M+H-H2O]+ 170.02758 130.0
[M+HCOO]- 232.02852 154.4
[M+CH3COO]- 246.04417 176.1
[M+Na-2H]- 208.00499 142.1
[M]+ 187.02977 136.6
[M]- 187.03087 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe