CID 135770468

1h-pyrrole-2-carboxaldehyde, 4-(p-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C12H11ClN4S
SMILES
C1=CNC(=C1)/C=N/NC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H11ClN4S/c13-9-3-5-10(6-4-9)16-12(18)17-15-8-11-2-1-7-14-11/h1-8,14H,(H2,16,17,18)/b15-8+
InChIKey
NYOYXQSWCHOPNR-OVCLIPMQSA-N
Compound name
1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0393 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04658 161.2
[M+Na]+ 301.02852 168.7
[M-H]- 277.03202 166.9
[M+NH4]+ 296.07312 178.2
[M+K]+ 317.00246 161.8
[M+H-H2O]+ 261.03656 153.9
[M+HCOO]- 323.03750 178.4
[M+CH3COO]- 337.05315 199.1
[M+Na-2H]- 299.01397 164.0
[M]+ 278.03875 161.3
[M]- 278.03985 161.3
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.