CID 3018384

3-anilinopropanesulphonic acid

Structural Information

Molecular Formula
C9H13NO3S
SMILES
C1=CC=C(C=C1)NCCCS(=O)(=O)O
InChI
InChI=1S/C9H13NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,11,12,13)
InChIKey
NYLUYMWPXIIXDX-UHFFFAOYSA-N
Compound name
3-anilinopropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1450
Patents

215.06161 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.068886 144.4
[M+Na]+ 238.050828 151.3
[M-H]- 214.054334 146.6
[M+NH4]+ 233.095433 162.3
[M+K]+ 254.024768 147.8
[M+H-H2O]+ 198.058870 138.5
[M+HCOO]- 260.059811 162.6
[M+CH3COO]- 274.075461 182.2
[M+Na-2H]- 236.036276 150.0
[M]+ 215.06106142 146.1
[M]- 215.06215858 146.1
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