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]+ 169.05425 133.2
[M+Na]+ 191.03619 140.1
[M-H]- 167.03969 135.3
[M+NH4]+ 186.08079 153.4
[M+K]+ 207.01013 136.7
[M+H-H2O]+ 151.04423 126.1
[M+HCOO]- 213.04517 154.5
[M+CH3COO]- 227.06082 180.6
[M+Na-2H]- 189.02164 136.4
[M]+ 168.04642 130.0
[M]- 168.04752 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.