CID 135560366

1h-pyrrole-2-carboxaldehyde, 4-phenylthiosemicarbazone

Structural Information

Molecular Formula
C12H12N4S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CN2
InChI
InChI=1S/C12H12N4S/c17-12(15-10-5-2-1-3-6-10)16-14-9-11-7-4-8-13-11/h1-9,13H,(H2,15,16,17)/b14-9+
InChIKey
JOHDDABCJDTKEN-NTEUORMPSA-N
Compound name
1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.07826 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08554 152.3
[M+Na]+ 267.06748 158.3
[M-H]- 243.07098 157.8
[M+NH4]+ 262.11208 169.5
[M+K]+ 283.04142 153.1
[M+H-H2O]+ 227.07552 144.1
[M+HCOO]- 289.07646 174.2
[M+CH3COO]- 303.09211 194.3
[M+Na-2H]- 265.05293 156.6
[M]+ 244.07771 150.0
[M]- 244.07881 150.0
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.