CID 135704661

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

Structural Information

Molecular Formula
C19H18N6OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CNC4=CC=CC=C43
InChI
InChI=1S/C19H18N6OS/c1-2-26-15-9-7-13(8-10-15)18-22-23-19(27)25(18)24-21-12-14-11-20-17-6-4-3-5-16(14)17/h3-12,20,24H,2H2,1H3,(H,23,27)/b21-12+
InChIKey
FIUNAXYNQXXTLM-CIAFOILYSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.12628 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13356 185.3
[M+Na]+ 401.11550 196.1
[M-H]- 377.11900 191.7
[M+NH4]+ 396.16010 196.3
[M+K]+ 417.08944 187.5
[M+H-H2O]+ 361.12354 176.2
[M+HCOO]- 423.12448 203.5
[M+CH3COO]- 437.14013 195.3
[M+Na-2H]- 399.10095 187.3
[M]+ 378.12573 188.7
[M]- 378.12683 188.7
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.