CID 437873

894413-87-7

Structural Information

Molecular Formula
C9H11NO2S
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)S
InChI
InChI=1S/C9H11NO2S/c10-8(9(11)12)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5,10H2,(H,11,12)
InChIKey
DKZIJCYVZNQMAU-UHFFFAOYSA-N
Compound name
2-amino-3-(4-sulfanylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

197.05106 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 141.2
[M+Na]+ 220.04028 147.8
[M-H]- 196.04378 143.2
[M+NH4]+ 215.08488 159.7
[M+K]+ 236.01422 144.8
[M+H-H2O]+ 180.04832 135.4
[M+HCOO]- 242.04926 157.7
[M+CH3COO]- 256.06491 182.8
[M+Na-2H]- 218.02573 142.0
[M]+ 197.05051 140.9
[M]- 197.05161 140.9
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