CID 16448001

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

Structural Information

Molecular Formula
C18H19N5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC(=CC=C3)OC
InChI
InChI=1S/C18H19N5O2S/c1-3-25-15-9-7-14(8-10-15)17-20-21-18(26)23(17)22-19-12-13-5-4-6-16(11-13)24-2/h4-12,22H,3H2,1-2H3,(H,21,26)/b19-12+
InChIKey
SQAFWZVKKUTNHQ-XDHOZWIPSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.12595 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13323 185.3
[M+Na]+ 392.11517 194.3
[M-H]- 368.11867 192.2
[M+NH4]+ 387.15977 195.5
[M+K]+ 408.08911 187.1
[M+H-H2O]+ 352.12321 175.0
[M+HCOO]- 414.12415 204.5
[M+CH3COO]- 428.13980 195.3
[M+Na-2H]- 390.10062 186.9
[M]+ 369.12540 189.3
[M]- 369.12650 189.3
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.