CID 6879304

4-((3-(2-furyl)-2-propenylidene)amino)-5-(3-me-phenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C16H14N4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C=C/C3=CC=CO3
InChI
InChI=1S/C16H14N4OS/c1-12-5-2-6-13(11-12)15-18-19-16(22)20(15)17-9-3-7-14-8-4-10-21-14/h2-11H,1H3,(H,19,22)/b7-3+,17-9+
InChIKey
SMHCSGLVTMZKIE-JDKJHHCNSA-N
Compound name
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

310.08884 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 171.8
[M+Na]+ 333.07806 184.0
[M-H]- 309.08156 180.4
[M+NH4]+ 328.12266 185.8
[M+K]+ 349.05200 177.7
[M+H-H2O]+ 293.08610 163.6
[M+HCOO]- 355.08704 192.4
[M+CH3COO]- 369.10269 184.3
[M+Na-2H]- 331.06351 172.1
[M]+ 310.08829 176.4
[M]- 310.08939 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.