CID 5907154

Nsc668310

Structural Information

Molecular Formula
C14H13N5O2S
SMILES
C/C(=N\NC(=S)NC1=CC=C(C=C1)[N+](=O)[O-])/C2=CC=CC=N2
InChI
InChI=1S/C14H13N5O2S/c1-10(13-4-2-3-9-15-13)17-18-14(22)16-11-5-7-12(8-6-11)19(20)21/h2-9H,1H3,(H2,16,18,22)/b17-10+
InChIKey
PTOHINKLMXPSKL-LICLKQGHSA-N
Compound name
1-(4-nitrophenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

315.079 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08628 166.1
[M+Na]+ 338.06822 169.6
[M-H]- 314.07172 172.3
[M+NH4]+ 333.11282 177.8
[M+K]+ 354.04216 161.1
[M+H-H2O]+ 298.07626 160.9
[M+HCOO]- 360.07720 187.5
[M+CH3COO]- 374.09285 205.7
[M+Na-2H]- 336.05367 172.4
[M]+ 315.07845 163.0
[M]- 315.07955 163.0
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

No patent data available for this compound.