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

1459
Patents

215.06161 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06889 145.5
[M+Na]+ 238.05083 155.3
[M+NH4]+ 233.09543 152.6
[M+K]+ 254.02477 148.5
[M-H]- 214.05433 146.1
[M+Na-2H]- 236.03628 150.7
[M]+ 215.06106 147.3
[M]- 215.06216 147.3
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