CID 12149452

Benzyl 1h-pyrrole-1-carbodithioate

Structural Information

Molecular Formula
C12H11NS2
SMILES
C1=CC=C(C=C1)CSC(=S)N2C=CC=C2
InChI
InChI=1S/C12H11NS2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
AGCPVOYGTAIJAP-UHFFFAOYSA-N
Compound name
benzyl pyrrole-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

526
Patents

233.0333 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.04058 149.4
[M+Na]+ 256.02252 158.6
[M-H]- 232.02602 155.2
[M+NH4]+ 251.06712 168.8
[M+K]+ 271.99646 153.3
[M+H-H2O]+ 216.03056 143.1
[M+HCOO]- 278.03150 162.8
[M+CH3COO]- 292.04715 162.0
[M+Na-2H]- 254.00797 149.3
[M]+ 233.03275 151.2
[M]- 233.03385 151.2
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