CID 9616918

4-chloro-3-nitrobenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C14H11ClN4O2S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H11ClN4O2S/c15-12-7-6-10(8-13(12)19(20)21)9-16-18-14(22)17-11-4-2-1-3-5-11/h1-9H,(H2,17,18,22)/b16-9+
InChIKey
SHICMNOCHGPLRN-CXUHLZMHSA-N
Compound name
1-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-phenylthiourea
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 170.1
[M+Na]+ 357.01832 182.7
[M+NH4]+ 352.06292 178.0
[M+K]+ 372.99226 175.7
[M-H]- 333.02182 177.1
[M+Na-2H]- 355.00377 178.8
[M]+ 334.02855 174.3
[M]- 334.02965 174.3
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.