CID 3032776

22623-33-2

Structural Information

Molecular Formula
C9H11NS2
SMILES
CC(C1=CC=CC=C1)NC(=S)S
InChI
InChI=1S/C9H11NS2/c1-7(10-9(11)12)8-5-3-2-4-6-8/h2-7H,1H3,(H2,10,11,12)
InChIKey
GSMSTDYICJHIJU-UHFFFAOYSA-N
Compound name
1-phenylethylcarbamodithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

197.0333 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.040576 139.0
[M+Na]+ 220.022518 145.5
[M-H]- 196.026024 142.2
[M+NH4]+ 215.067123 158.4
[M+K]+ 235.996458 141.1
[M+H-H2O]+ 180.030560 132.9
[M+HCOO]- 242.031501 151.2
[M+CH3COO]- 256.047151 185.0
[M+Na-2H]- 218.007966 139.8
[M]+ 197.03275142 139.0
[M]- 197.03384858 139.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe