CID 6879961

478256-33-6

Structural Information

Molecular Formula
C18H15N5O2S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C=C/C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H15N5O2S/c1-13-6-4-8-15(12-13)17-20-21-18(26)22(17)19-11-5-9-14-7-2-3-10-16(14)23(24)25/h2-12H,1H3,(H,21,26)/b9-5+,19-11+
InChIKey
LZCZGJWYJHRGKW-QJEBJFPOSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.09464 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10192 181.5
[M+Na]+ 388.08386 195.9
[M+NH4]+ 383.12846 187.5
[M+K]+ 404.05780 190.5
[M-H]- 364.08736 187.1
[M+Na-2H]- 386.06931 189.8
[M]+ 365.09409 185.3
[M]- 365.09519 185.3
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.