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 183.7
[M+Na]+ 408.02922 199.1
[M+NH4]+ 403.07382 190.1
[M+K]+ 424.00316 192.9
[M-H]- 384.03272 189.4
[M+Na-2H]- 406.01467 192.2
[M]+ 385.03945 188.0
[M]- 385.04055 188.0
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.