CID 731368

2-phenylethanethioamide

Structural Information

Molecular Formula
C8H9NS
SMILES
C1=CC=C(C=C1)CC(=S)N
InChI
InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKey
CJXBHFANXQMZBF-UHFFFAOYSA-N
Compound name
2-phenylethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

390
Patents

151.04558 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.05286 129.4
[M+Na]+ 174.03480 136.6
[M-H]- 150.03830 132.7
[M+NH4]+ 169.07940 150.4
[M+K]+ 190.00874 133.3
[M+H-H2O]+ 134.04284 123.7
[M+HCOO]- 196.04378 148.4
[M+CH3COO]- 210.05943 176.2
[M+Na-2H]- 172.02025 132.9
[M]+ 151.04503 128.0
[M]- 151.04613 128.0
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