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

3
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

literature stripe

Patent stripe

patents stripe