CID 6862752

2-chlorobenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C14H12ClN3S
SMILES
C1=CC=C(C=C1)NC(=S)N/N=C/C2=CC=CC=C2Cl
InChI
InChI=1S/C14H12ClN3S/c15-13-9-5-4-6-11(13)10-16-18-14(19)17-12-7-2-1-3-8-12/h1-10H,(H2,17,18,19)/b16-10+
InChIKey
RZHZSGICBDFBBE-MHWRWJLKSA-N
Compound name
1-[(E)-(2-chlorophenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

289.04404 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05132 163.5
[M+Na]+ 312.03326 170.5
[M-H]- 288.03676 171.4
[M+NH4]+ 307.07786 180.1
[M+K]+ 328.00720 163.7
[M+H-H2O]+ 272.04130 156.2
[M+HCOO]- 334.04224 182.0
[M+CH3COO]- 348.05789 205.0
[M+Na-2H]- 310.01871 168.1
[M]+ 289.04349 164.9
[M]- 289.04459 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.