CID 2757947

36598-30-8

Structural Information

Molecular Formula
C9H8N2S2
SMILES
C1=CC=C(C=C1)CSC(=S)NC#N
InChI
InChI=1S/C9H8N2S2/c10-7-11-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2,(H,11,12)
InChIKey
PFCWNQNRPABNDJ-UHFFFAOYSA-N
Compound name
benzyl N-cyanocarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

208.0129 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.020176 151.3
[M+Na]+ 231.002118 160.8
[M-H]- 207.005624 155.2
[M+NH4]+ 226.046723 168.8
[M+K]+ 246.976058 156.3
[M+H-H2O]+ 191.010160 139.0
[M+HCOO]- 253.011101 161.7
[M+CH3COO]- 267.026751 196.5
[M+Na-2H]- 228.987566 152.7
[M]+ 208.01235142 147.0
[M]- 208.01344858 147.0
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