CID 3001240

1-acetyl-4-(4-fluorophenyl)-3-(3-acetyloxy-2-naphthoyl)-1,2,4-triazoline-5-thione

Structural Information

Molecular Formula
C22H16FN3O3S
SMILES
CC(=O)N1C(=S)N(C(=N1)C2=CC3=CC=CC=C3C=C2C(=O)OC)C4=CC=C(C=C4)F
InChI
InChI=1S/C22H16FN3O3S/c1-13(27)26-22(30)25(17-9-7-16(23)8-10-17)20(24-26)18-11-14-5-3-4-6-15(14)12-19(18)21(28)29-2/h3-12H,1-2H3
InChIKey
JXDAOMUMTSFLQC-UHFFFAOYSA-N
Compound name
methyl 3-[1-acetyl-4-(4-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-3-yl]naphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.08963 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09691 199.3
[M+Na]+ 444.07885 211.5
[M-H]- 420.08235 206.7
[M+NH4]+ 439.12345 209.0
[M+K]+ 460.05279 204.1
[M+H-H2O]+ 404.08689 188.9
[M+HCOO]- 466.08783 213.3
[M+CH3COO]- 480.10348 209.3
[M+Na-2H]- 442.06430 197.3
[M]+ 421.08908 205.5
[M]- 421.09018 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.