CID 9579409

Methyl 2-({(1e,2e)-3-[4-(dimethylamino)-phenyl]prop-2-enylidene}amino)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate

Structural Information

Molecular Formula
C22H21N3O3
SMILES
CN(C)C1=CC=C(C=C1)/C=C/C=N/N2C=C(C3=CC=CC=C3C2=O)C(=O)OC
InChI
InChI=1S/C22H21N3O3/c1-24(2)17-12-10-16(11-13-17)7-6-14-23-25-15-20(22(27)28-3)18-8-4-5-9-19(18)21(25)26/h4-15H,1-3H3/b7-6+,23-14+
InChIKey
SIAWCYXMQOULTE-AKPQIEPNSA-N
Compound name
methyl 2-[(E)-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]-1-oxoisoquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.1583 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16558 190.3
[M+Na]+ 398.14752 197.7
[M-H]- 374.15102 199.2
[M+NH4]+ 393.19212 202.5
[M+K]+ 414.12146 193.5
[M+H-H2O]+ 358.15556 179.5
[M+HCOO]- 420.15650 214.5
[M+CH3COO]- 434.17215 228.8
[M+Na-2H]- 396.13297 193.9
[M]+ 375.15775 195.0
[M]- 375.15885 195.0
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

No patent data available for this compound.