CID 3603769

21401-55-8

Structural Information

Molecular Formula
C9H8N2S
SMILES
C1=CNC(=C1)C(=S)C2=CC=CN2
InChI
InChI=1S/C9H8N2S/c12-9(7-3-1-5-10-7)8-4-2-6-11-8/h1-6,10-11H
InChIKey
GZKUQYLJLFWZLO-UHFFFAOYSA-N
Compound name
bis(1H-pyrrol-2-yl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

176.04082 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.048096 136.3
[M+Na]+ 199.030038 146.2
[M-H]- 175.033544 139.1
[M+NH4]+ 194.074643 156.7
[M+K]+ 215.003978 141.5
[M+H-H2O]+ 159.038080 130.1
[M+HCOO]- 221.039021 154.1
[M+CH3COO]- 235.054671 149.5
[M+Na-2H]- 197.015486 137.2
[M]+ 176.04027142 135.4
[M]- 176.04136858 135.4
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