CID 3072481

1(2h)-isoquinolinone, 6-amino-7-chloro-2-((5-methyl-1h-imidazol-4-yl)methyl)-, dihydrochloride

Structural Information

Molecular Formula
C14H13ClN4O
SMILES
CC1=C(N=CN1)CN2C=CC3=CC(=C(C=C3C2=O)Cl)N
InChI
InChI=1S/C14H13ClN4O/c1-8-13(18-7-17-8)6-19-3-2-9-4-12(16)11(15)5-10(9)14(19)20/h2-5,7H,6,16H2,1H3,(H,17,18)
InChIKey
QCSIHSMDWUNNPV-UHFFFAOYSA-N
Compound name
6-amino-7-chloro-2-[(5-methyl-1H-imidazol-4-yl)methyl]isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

288.0778 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08508 164.9
[M+Na]+ 311.06702 178.1
[M-H]- 287.07052 168.3
[M+NH4]+ 306.11162 179.7
[M+K]+ 327.04096 170.0
[M+H-H2O]+ 271.07506 156.6
[M+HCOO]- 333.07600 181.7
[M+CH3COO]- 347.09165 176.8
[M+Na-2H]- 309.05247 168.9
[M]+ 288.07725 167.8
[M]- 288.07835 167.8
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.