CID 56022

89928-93-8

Structural Information

Molecular Formula
C15H18ClN3O
SMILES
CC1=C(N=C(C2=CC=CC=C12)Cl)C(=O)NCCN(C)C
InChI
InChI=1S/C15H18ClN3O/c1-10-11-6-4-5-7-12(11)14(16)18-13(10)15(20)17-8-9-19(2)3/h4-7H,8-9H2,1-3H3,(H,17,20)
InChIKey
FRSNESHNITVVQH-UHFFFAOYSA-N
Compound name
1-chloro-N-[2-(dimethylamino)ethyl]-4-methylisoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

291.11383 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.121106 167.3
[M+Na]+ 314.103048 175.5
[M-H]- 290.106554 171.8
[M+NH4]+ 309.147653 184.0
[M+K]+ 330.076988 171.3
[M+H-H2O]+ 274.111090 160.0
[M+HCOO]- 336.112031 185.8
[M+CH3COO]- 350.127681 211.2
[M+Na-2H]- 312.088496 171.8
[M]+ 291.11328142 171.8
[M]- 291.11437858 171.8
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

patents stripe