CID 6878716

478256-23-4

Structural Information

Molecular Formula
C16H12ClN5O2S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H12ClN5O2S/c1-10-3-2-4-12(7-10)15-19-20-16(25)21(15)18-9-11-5-6-13(17)14(8-11)22(23)24/h2-9H,1H3,(H,20,25)/b18-9+
InChIKey
WKMXFBXEHOVTBP-GIJQJNRQSA-N
Compound name
4-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.04 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.04728 184.6
[M+Na]+ 396.02922 194.0
[M-H]- 372.03272 191.6
[M+NH4]+ 391.07382 194.7
[M+K]+ 412.00316 181.6
[M+H-H2O]+ 356.03726 179.7
[M+HCOO]- 418.03820 198.8
[M+CH3COO]- 432.05385 208.8
[M+Na-2H]- 394.01467 187.1
[M]+ 373.03945 185.9
[M]- 373.04055 185.9
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.