CID 2187

Anastrozole

Structural Information

Molecular Formula
C17H19N5
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N
InChI
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
InChIKey
YBBLVLTVTVSKRW-UHFFFAOYSA-N
Compound name
2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2406
References

70645
Patents

293.16403 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17131 179.7
[M+Na]+ 316.15325 187.8
[M-H]- 292.15675 180.1
[M+NH4]+ 311.19785 187.2
[M+K]+ 332.12719 183.4
[M+H-H2O]+ 276.16129 160.8
[M+HCOO]- 338.16223 186.7
[M+CH3COO]- 352.17788 229.0
[M+Na-2H]- 314.13870 179.7
[M]+ 293.16348 171.5
[M]- 293.16458 171.5
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

patents stripe