CID 135959529

1h-pyrrole-2-carboxaldehyde, thiosemicarbazone

Structural Information

Molecular Formula
C6H8N4S
SMILES
C1=CNC(=C1)/C=N\NC(=S)N
InChI
InChI=1S/C6H8N4S/c7-6(11)10-9-4-5-2-1-3-8-5/h1-4,8H,(H3,7,10,11)/b9-4-
InChIKey
DYBBJPJQYIJFJO-WTKPLQERSA-N
Compound name
[(Z)-1H-pyrrol-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.04697 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.054246 133.2
[M+Na]+ 191.036188 140.1
[M-H]- 167.039694 135.3
[M+NH4]+ 186.080793 153.4
[M+K]+ 207.010128 136.7
[M+H-H2O]+ 151.044230 126.1
[M+HCOO]- 213.045171 154.5
[M+CH3COO]- 227.060821 180.6
[M+Na-2H]- 189.021636 136.4
[M]+ 168.04642142 130.0
[M]- 168.04751858 130.0
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

No patent data available for this compound.