CID 9636229

478254-20-5

Structural Information

Molecular Formula
C18H15ClN4S
SMILES
C/C(=C\C1=CC=CC=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C18H15ClN4S/c1-13(11-14-7-3-2-4-8-14)12-20-23-17(21-22-18(23)24)15-9-5-6-10-16(15)19/h2-12H,1H3,(H,22,24)/b13-11+,20-12+
InChIKey
WPFNBKSQDYMSEC-SUZRTUOYSA-N
Compound name
3-(2-chlorophenyl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0706 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.07788 182.8
[M+Na]+ 377.05982 193.0
[M-H]- 353.06332 189.2
[M+NH4]+ 372.10442 194.8
[M+K]+ 393.03376 183.4
[M+H-H2O]+ 337.06786 173.4
[M+HCOO]- 399.06880 195.0
[M+CH3COO]- 413.08445 192.9
[M+Na-2H]- 375.04527 182.2
[M]+ 354.07005 185.0
[M]- 354.07115 185.0
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.