CID 122000

Contragestazol

Structural Information

Molecular Formula
C17H17N3O
SMILES
CCC1=CC=CC=C1C2=NC(=NN2)C3=CC(=CC=C3)OC
InChI
InChI=1S/C17H17N3O/c1-3-12-7-4-5-10-15(12)17-18-16(19-20-17)13-8-6-9-14(11-13)21-2/h4-11H,3H2,1-2H3,(H,18,19,20)
InChIKey
GXCZZAKPGMYPDJ-UHFFFAOYSA-N
Compound name
5-(2-ethylphenyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

39
References

149
Patents

279.13718 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.144456 165.7
[M+Na]+ 302.126398 174.5
[M-H]- 278.129904 170.6
[M+NH4]+ 297.171003 178.6
[M+K]+ 318.100338 168.4
[M+H-H2O]+ 262.134440 155.4
[M+HCOO]- 324.135381 185.8
[M+CH3COO]- 338.151031 176.8
[M+Na-2H]- 300.111846 169.1
[M]+ 279.13663142 166.1
[M]- 279.13772858 166.1
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

patents stripe