CID 3033101

54895-19-1

Structural Information

Molecular Formula
C8H9NS2
SMILES
C1=CC=C(C=C1)CSC(=S)N
InChI
InChI=1S/C8H9NS2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKey
MRVHGCMXWNDJBQ-UHFFFAOYSA-N
Compound name
benzyl carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

218
Patents

183.01764 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02492 134.6
[M+Na]+ 206.00686 142.0
[M-H]- 182.01036 137.5
[M+NH4]+ 201.05146 154.5
[M+K]+ 221.98080 136.9
[M+H-H2O]+ 166.01490 128.7
[M+HCOO]- 228.01584 147.6
[M+CH3COO]- 242.03149 180.5
[M+Na-2H]- 203.99231 135.9
[M]+ 183.01709 133.8
[M]- 183.01819 133.8
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