CID 16448004

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

Structural Information

Molecular Formula
C18H16F3N5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C18H16F3N5OS/c1-2-27-15-9-5-13(6-10-15)16-23-24-17(28)26(16)25-22-11-12-3-7-14(8-4-12)18(19,20)21/h3-11,25H,2H2,1H3,(H,24,28)/b22-11+
InChIKey
WPJICFWQPABIPM-SSDVNMTOSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.10275 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.110026 191.1
[M+Na]+ 430.091968 200.7
[M-H]- 406.095474 194.0
[M+NH4]+ 425.136573 199.8
[M+K]+ 446.065908 192.1
[M+H-H2O]+ 390.100010 178.6
[M+HCOO]- 452.100951 205.2
[M+CH3COO]- 466.116601 223.5
[M+Na-2H]- 428.077416 191.9
[M]+ 407.10220142 190.1
[M]- 407.10329858 190.1
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.