CID 71818549

Neutrophil elastase inhibitor

Structural Information

Molecular Formula
C16H11N3O
SMILES
CC1=CC(=CC=C1)C(=O)N2C3=CC=CC=C3C(=N2)C#N
InChI
InChI=1S/C16H11N3O/c1-11-5-4-6-12(9-11)16(20)19-15-8-3-2-7-13(15)14(10-17)18-19/h2-9H,1H3
InChIKey
KRFSMLDUZFVINX-UHFFFAOYSA-N
Compound name
1-(3-methylbenzoyl)indazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1387
References

16
Patents

261.0902 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.09748 163.6
[M+Na]+ 284.07942 176.2
[M-H]- 260.08292 167.3
[M+NH4]+ 279.12402 178.4
[M+K]+ 300.05336 168.6
[M+H-H2O]+ 244.08746 148.0
[M+HCOO]- 306.08840 181.9
[M+CH3COO]- 320.10405 174.3
[M+Na-2H]- 282.06487 167.2
[M]+ 261.08965 160.5
[M]- 261.09075 160.5
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