CID 16447992

4-(diethylamino)benzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C21H26N6OS
SMILES
CCN(CC)C1=CC=C(C=C1)/C=N/NN2C(=NNC2=S)C3=CC=C(C=C3)OCC
InChI
InChI=1S/C21H26N6OS/c1-4-26(5-2)18-11-7-16(8-12-18)15-22-25-27-20(23-24-21(27)29)17-9-13-19(14-10-17)28-6-3/h7-15,25H,4-6H2,1-3H3,(H,24,29)/b22-15+
InChIKey
INWMRGTTZSHYGM-PXLXIMEGSA-N
Compound name
4-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]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

410.18887 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19615 198.2
[M+Na]+ 433.17809 205.1
[M-H]- 409.18159 205.9
[M+NH4]+ 428.22269 207.1
[M+K]+ 449.15203 198.2
[M+H-H2O]+ 393.18613 187.0
[M+HCOO]- 455.18707 217.5
[M+CH3COO]- 469.20272 232.9
[M+Na-2H]- 431.16354 198.6
[M]+ 410.18832 202.4
[M]- 410.18942 202.4
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.