CID 3001238

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

Structural Information

Molecular Formula
C22H23N3O3S
SMILES
CC(=O)N1C(=S)N(C(=N1)C2=CC3=CC=CC=C3C=C2C(=O)OC)C4CCCCC4
InChI
InChI=1S/C22H23N3O3S/c1-14(26)25-22(29)24(17-10-4-3-5-11-17)20(23-25)18-12-15-8-6-7-9-16(15)13-19(18)21(27)28-2/h6-9,12-13,17H,3-5,10-11H2,1-2H3
InChIKey
GVWCPBQZOSAZTE-UHFFFAOYSA-N
Compound name
methyl 3-(1-acetyl-4-cyclohexyl-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

409.14603 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15331 198.0
[M+Na]+ 432.13525 206.4
[M-H]- 408.13875 205.2
[M+NH4]+ 427.17985 207.9
[M+K]+ 448.10919 200.1
[M+H-H2O]+ 392.14329 188.5
[M+HCOO]- 454.14423 209.0
[M+CH3COO]- 468.15988 206.8
[M+Na-2H]- 430.12070 194.6
[M]+ 409.14548 200.7
[M]- 409.14658 200.7
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.