CID 16447978

(1e,2z)-2-chloro-3-phenyl-2-propenal [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C19H18ClN5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C(=C/C3=CC=CC=C3)/Cl
InChI
InChI=1S/C19H18ClN5OS/c1-2-26-17-10-8-15(9-11-17)18-22-23-19(27)25(18)24-21-13-16(20)12-14-6-4-3-5-7-14/h3-13,24H,2H2,1H3,(H,23,27)/b16-12-,21-13+
InChIKey
AJFAYBAZUFLVCT-WMODRVCGSA-N
Compound name
4-[(2E)-2-[(Z)-2-chloro-3-phenylprop-2-enylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.09207 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.09935 192.4
[M+Na]+ 422.08129 205.6
[M+NH4]+ 417.12589 198.5
[M+K]+ 438.05523 196.9
[M-H]- 398.08479 197.1
[M+Na-2H]- 420.06674 200.6
[M]+ 399.09152 196.1
[M]- 399.09262 196.1
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.