CID 3038480

Itrocainide

Structural Information

Molecular Formula
C23H27N3O
SMILES
CCN(CC)CCNC(=O)C1=CN=C(C2=CC=CC=C21)C3=CC=CC=C3C
InChI
InChI=1S/C23H27N3O/c1-4-26(5-2)15-14-24-23(27)21-16-25-22(18-11-7-6-10-17(18)3)20-13-9-8-12-19(20)21/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)
InChIKey
OIMMXIJXYSXFKM-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-1-(2-methylphenyl)isoquinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

361.21542 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.22270 191.0
[M+Na]+ 384.20464 196.0
[M-H]- 360.20814 197.8
[M+NH4]+ 379.24924 203.1
[M+K]+ 400.17858 191.1
[M+H-H2O]+ 344.21268 180.4
[M+HCOO]- 406.21362 212.5
[M+CH3COO]- 420.22927 227.2
[M+Na-2H]- 382.19009 194.3
[M]+ 361.21487 193.3
[M]- 361.21597 193.3
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.