CID 6875570

3-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/c1-11-4-2-6-13(8-11)17-15(22)18-16-10-12-5-3-7-14(9-12)19(20)21/h2-10H,1H3,(H2,17,18,22)/b16-10+
InChIKey
MFQOVVAMFNFSGZ-MHWRWJLKSA-N
Compound name
1-(3-methylphenyl)-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
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

literature stripe

Patent stripe

patents stripe