CID 28641

S-benzoylcysteamine

Structural Information

Molecular Formula
C9H11NOS
SMILES
C1=CC=C(C=C1)C(=O)SCCN
InChI
InChI=1S/C9H11NOS/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7,10H2
InChIKey
RXAXEXYDIIGAFS-UHFFFAOYSA-N
Compound name
S-(2-aminoethyl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

181.05614 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.063416 137.7
[M+Na]+ 204.045358 144.5
[M-H]- 180.048864 140.8
[M+NH4]+ 199.089963 157.6
[M+K]+ 220.019298 141.4
[M+H-H2O]+ 164.053400 131.6
[M+HCOO]- 226.054341 156.7
[M+CH3COO]- 240.069991 180.6
[M+Na-2H]- 202.030806 140.7
[M]+ 181.05559142 138.0
[M]- 181.05668858 138.0
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