CID 3902

Letrozole

Structural Information

Molecular Formula
C17H11N5
SMILES
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
InChI
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
InChIKey
HPJKCIUCZWXJDR-UHFFFAOYSA-N
Compound name
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3750
References

121777
Patents

285.10144 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10872 189.3
[M+Na]+ 308.09066 199.8
[M+NH4]+ 303.13526 189.6
[M+K]+ 324.06460 188.9
[M-H]- 284.09416 180.9
[M+Na-2H]- 306.07611 190.6
[M]+ 285.10089 187.3
[M]- 285.10199 187.3
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