CID 9688373

2-nitrobenzaldehyde n-(3-chlorophenyl)thiosemicarbazone

Structural Information

Molecular Formula
C14H11ClN4O2S
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H11ClN4O2S/c15-11-5-3-6-12(8-11)17-14(22)18-16-9-10-4-1-2-7-13(10)19(20)21/h1-9H,(H2,17,18,22)/b16-9+
InChIKey
PBCDDQUKROZIRP-CXUHLZMHSA-N
Compound name
1-(3-chlorophenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0291 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.03638 171.8
[M+Na]+ 357.01832 176.8
[M-H]- 333.02182 179.2
[M+NH4]+ 352.06292 185.1
[M+K]+ 372.99226 166.6
[M+H-H2O]+ 317.02636 168.4
[M+HCOO]- 379.02730 190.8
[M+CH3COO]- 393.04295 207.1
[M+Na-2H]- 355.00377 177.1
[M]+ 334.02855 171.6
[M]- 334.02965 171.6
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.