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

12
Patents

197.0333 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.04058 139.0
[M+Na]+ 220.02252 145.5
[M-H]- 196.02602 142.2
[M+NH4]+ 215.06712 158.4
[M+K]+ 235.99646 141.1
[M+H-H2O]+ 180.03056 132.9
[M+HCOO]- 242.03150 151.2
[M+CH3COO]- 256.04715 185.0
[M+Na-2H]- 218.00797 139.8
[M]+ 197.03275 139.0
[M]- 197.03385 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