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]+ 315.09102 167.6
[M+Na]+ 337.07296 179.2
[M+NH4]+ 332.11756 175.2
[M+K]+ 353.04690 172.9
[M-H]- 313.07646 174.7
[M+Na-2H]- 335.05841 176.1
[M]+ 314.08319 171.4
[M]- 314.08429 171.4
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.