CID 15160356

256386-87-5

Structural Information

Molecular Formula
C8H9NOS
SMILES
C1=CC=C(C=C1)SC(=O)CN
InChI
InChI=1S/C8H9NOS/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6,9H2
InChIKey
IMDXGRMZBHJCQZ-UHFFFAOYSA-N
Compound name
S-phenyl 2-aminoethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

167.04048 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 133.2
[M+Na]+ 190.02970 140.5
[M-H]- 166.03320 136.6
[M+NH4]+ 185.07430 153.7
[M+K]+ 206.00364 137.6
[M+H-H2O]+ 150.03774 127.3
[M+HCOO]- 212.03868 152.5
[M+CH3COO]- 226.05433 177.6
[M+Na-2H]- 188.01515 136.7
[M]+ 167.03993 133.2
[M]- 167.04103 133.2
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