CID 6880504

478255-36-6

Structural Information

Molecular Formula
C17H12ClN5O2S
SMILES
C1=CC=C(C(=C1)/C=C/C=N/N2C(=NNC2=S)C3=CC(=CC=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H12ClN5O2S/c18-14-8-3-6-13(11-14)16-20-21-17(26)22(16)19-10-4-7-12-5-1-2-9-15(12)23(24)25/h1-11H,(H,21,26)/b7-4+,19-10+
InChIKey
RBABZRDQAHMXAM-XLWYYFMFSA-N
Compound name
3-(3-chlorophenyl)-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

385.04 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.04728 188.6
[M+Na]+ 408.02922 197.0
[M-H]- 384.03272 195.1
[M+NH4]+ 403.07382 197.9
[M+K]+ 424.00316 183.8
[M+H-H2O]+ 368.03726 183.3
[M+HCOO]- 430.03820 202.7
[M+CH3COO]- 444.05385 209.1
[M+Na-2H]- 406.01467 191.2
[M]+ 385.03945 189.0
[M]- 385.04055 189.0
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.