CID 5857292

2,6-dichlorobenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C17H15Cl2N5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C17H15Cl2N5OS/c1-2-25-12-8-6-11(7-9-12)16-21-22-17(26)24(16)23-20-10-13-14(18)4-3-5-15(13)19/h3-10,23H,2H2,1H3,(H,22,26)/b20-10+
InChIKey
LXVMGMGYNWGBDW-KEBDBYFISA-N
Compound name
4-[(2E)-2-[(2,6-dichlorophenyl)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

407.03745 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.04473 192.1
[M+Na]+ 430.02667 203.1
[M-H]- 406.03017 198.4
[M+NH4]+ 425.07127 202.5
[M+K]+ 446.00061 193.8
[M+H-H2O]+ 390.03471 183.0
[M+HCOO]- 452.03565 201.3
[M+CH3COO]- 466.05130 201.6
[M+Na-2H]- 428.01212 191.8
[M]+ 407.03690 197.8
[M]- 407.03800 197.8
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.