CID 45054656

2-chlorobenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C15H14ClN3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=CC=C2Cl
InChI
InChI=1S/C15H14ClN3S/c1-11-5-4-7-13(9-11)18-15(20)19-17-10-12-6-2-3-8-14(12)16/h2-10H,1H3,(H2,18,19,20)/b17-10+
InChIKey
CXHWEQVIERTKAG-LICLKQGHSA-N
Compound name
1-[(E)-(2-chlorophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.0597 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.06698 168.5
[M+Na]+ 326.04892 175.9
[M-H]- 302.05242 176.5
[M+NH4]+ 321.09352 184.8
[M+K]+ 342.02286 168.9
[M+H-H2O]+ 286.05696 161.1
[M+HCOO]- 348.05790 186.5
[M+CH3COO]- 362.07355 209.2
[M+Na-2H]- 324.03437 171.8
[M]+ 303.05915 170.5
[M]- 303.06025 170.5
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.