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

144
Patents

279.13718 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14446 165.7
[M+Na]+ 302.12640 174.5
[M-H]- 278.12990 170.6
[M+NH4]+ 297.17100 178.6
[M+K]+ 318.10034 168.4
[M+H-H2O]+ 262.13444 155.4
[M+HCOO]- 324.13538 185.8
[M+CH3COO]- 338.15103 176.8
[M+Na-2H]- 300.11185 169.1
[M]+ 279.13663 166.1
[M]- 279.13773 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.