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 167.8
[M+Na]+ 337.07296 172.1
[M-H]- 313.07646 175.4
[M+NH4]+ 332.11756 181.2
[M+K]+ 353.04690 163.1
[M+H-H2O]+ 297.08100 163.2
[M+HCOO]- 359.08194 191.1
[M+CH3COO]- 373.09759 206.5
[M+Na-2H]- 335.05841 173.4
[M]+ 314.08319 165.7
[M]- 314.08429 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.