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]+ 408.11003 191.1
[M+Na]+ 430.09197 200.7
[M-H]- 406.09547 194.0
[M+NH4]+ 425.13657 199.8
[M+K]+ 446.06591 192.1
[M+H-H2O]+ 390.10001 178.6
[M+HCOO]- 452.10095 205.2
[M+CH3COO]- 466.11660 223.5
[M+Na-2H]- 428.07742 191.9
[M]+ 407.10220 190.1
[M]- 407.10330 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.