CID 9554739

Nsc668330

Structural Information

Molecular Formula
C19H15N5O2S
SMILES
C1=CC=C(C=C1)/C(=N/NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])/C3=CC=CC=N3
InChI
InChI=1S/C19H15N5O2S/c25-24(26)16-11-9-15(10-12-16)21-19(27)23-22-18(14-6-2-1-3-7-14)17-8-4-5-13-20-17/h1-13H,(H2,21,23,27)/b22-18-
InChIKey
VSSBEXAOUHFQCZ-PYCFMQQDSA-N
Compound name
1-(4-nitrophenyl)-3-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.09464 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.10192 181.5
[M+Na]+ 400.08386 183.9
[M-H]- 376.08736 190.2
[M+NH4]+ 395.12846 189.9
[M+K]+ 416.05780 173.9
[M+H-H2O]+ 360.09190 174.8
[M+HCOO]- 422.09284 202.6
[M+CH3COO]- 436.10849 216.7
[M+Na-2H]- 398.06931 188.5
[M]+ 377.09409 177.6
[M]- 377.09519 177.6
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.