CID 9579396

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

Structural Information

Molecular Formula
C21H19N3O3
SMILES
CN(C)C1=CC=C(C=C1)/C=C/C=N/N2C=C(C3=CC=CC=C3C2=O)C(=O)O
InChI
InChI=1S/C21H19N3O3/c1-23(2)16-11-9-15(10-12-16)6-5-13-22-24-14-19(21(26)27)17-7-3-4-8-18(17)20(24)25/h3-14H,1-2H3,(H,26,27)/b6-5+,22-13+
InChIKey
ACWREJKEFVLVGV-MHORGHPUSA-N
Compound name
2-[(E)-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]amino]-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.14264 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14992 185.4
[M+Na]+ 384.13186 192.8
[M-H]- 360.13536 193.1
[M+NH4]+ 379.17646 197.5
[M+K]+ 400.10580 188.1
[M+H-H2O]+ 344.13990 175.2
[M+HCOO]- 406.14084 208.5
[M+CH3COO]- 420.15649 224.2
[M+Na-2H]- 382.11731 189.3
[M]+ 361.14209 188.1
[M]- 361.14319 188.1
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.