CID 6879148

478256-12-1

Structural Information

Molecular Formula
C16H13N5O2S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N5O2S/c1-11-3-2-4-13(9-11)15-18-19-16(24)20(15)17-10-12-5-7-14(8-6-12)21(22)23/h2-10H,1H3,(H,19,24)/b17-10+
InChIKey
VYVJHMRECOROOI-LICLKQGHSA-N
Compound name
3-(3-methylphenyl)-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.079 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08628 176.1
[M+Na]+ 362.06822 184.6
[M-H]- 338.07172 183.3
[M+NH4]+ 357.11282 186.7
[M+K]+ 378.04216 173.2
[M+H-H2O]+ 322.07626 170.6
[M+HCOO]- 384.07720 195.2
[M+CH3COO]- 398.09285 204.1
[M+Na-2H]- 360.05367 180.1
[M]+ 339.07845 175.1
[M]- 339.07955 175.1
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.