CID 6879702

478255-25-3

Structural Information

Molecular Formula
C15H11ClN4OS
SMILES
C1=CC(=CC(=C1)Cl)C2=NNC(=S)N2/N=C/C=C/C3=CC=CO3
InChI
InChI=1S/C15H11ClN4OS/c16-12-5-1-4-11(10-12)14-18-19-15(22)20(14)17-8-2-6-13-7-3-9-21-13/h1-10H,(H,19,22)/b6-2+,17-8+
InChIKey
CAWBPPIPRCVYLQ-BIDZZBNBSA-N
Compound name
3-(3-chlorophenyl)-4-[(E)-[(E)-3-(furan-2-yl)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

330.0342 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04148 176.1
[M+Na]+ 353.02342 189.1
[M-H]- 329.02692 184.5
[M+NH4]+ 348.06802 190.0
[M+K]+ 368.99736 181.8
[M+H-H2O]+ 313.03146 168.0
[M+HCOO]- 375.03240 192.0
[M+CH3COO]- 389.04805 188.3
[M+Na-2H]- 351.00887 176.1
[M]+ 330.03365 182.1
[M]- 330.03475 182.1
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.