CID 230488

2-benzoyl-1,2-dihydro-1-isoquinolinecarbonitrile

Structural Information

Molecular Formula
C17H12N2O
SMILES
C1=CC=C(C=C1)C(=O)N2C=CC3=CC=CC=C3C2C#N
InChI
InChI=1S/C17H12N2O/c18-12-16-15-9-5-4-6-13(15)10-11-19(16)17(20)14-7-2-1-3-8-14/h1-11,16H
InChIKey
HIRCCKPODGFADB-UHFFFAOYSA-N
Compound name
2-benzoyl-1H-isoquinoline-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

46
Patents

260.09497 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10225 164.0
[M+Na]+ 283.08419 174.2
[M-H]- 259.08769 168.2
[M+NH4]+ 278.12879 178.1
[M+K]+ 299.05813 166.1
[M+H-H2O]+ 243.09223 148.9
[M+HCOO]- 305.09317 180.1
[M+CH3COO]- 319.10882 173.8
[M+Na-2H]- 281.06964 168.8
[M]+ 260.09442 157.2
[M]- 260.09552 157.2
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