CID 6870581

2-nitrobenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C15H14N4O2S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C15H14N4O2S/c1-11-5-4-7-13(9-11)17-15(22)18-16-10-12-6-2-3-8-14(12)19(20)21/h2-10H,1H3,(H2,17,18,22)/b16-10+
InChIKey
LYWKWNWIGLGLJA-MHWRWJLKSA-N
Compound name
1-(3-methylphenyl)-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.08374 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.091016 167.8
[M+Na]+ 337.072958 172.1
[M-H]- 313.076464 175.4
[M+NH4]+ 332.117563 181.2
[M+K]+ 353.046898 163.1
[M+H-H2O]+ 297.081000 163.2
[M+HCOO]- 359.081941 191.1
[M+CH3COO]- 373.097591 206.5
[M+Na-2H]- 335.058406 173.4
[M]+ 314.08319142 165.7
[M]- 314.08428858 165.7
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.