CID 170659377

1-(carboxylatomethyl)-4-[(1-methyl-1,4-dihydroquinolin-4-ylidene)methyl]quinolin-1-ium

Structural Information

Molecular Formula
C22H19N2O2
SMILES
C[N+]1=CC=C(C2=CC=CC=C21)/C=C/3\C=CN(C4=CC=CC=C34)CC(=O)O
InChI
InChI=1S/C22H18N2O2/c1-23-12-10-16(18-6-2-4-8-20(18)23)14-17-11-13-24(15-22(25)26)21-9-5-3-7-19(17)21/h2-14H,15H2,1H3/p+1
InChIKey
HGGYBMBOWHDCDE-UHFFFAOYSA-O
Compound name
2-[(4E)-4-[(1-methylquinolin-1-ium-4-yl)methylidene]quinolin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.14465 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.15193 186.6
[M+Na]+ 366.13387 193.9
[M-H]- 342.13737 190.9
[M+NH4]+ 361.17847 197.7
[M+K]+ 382.10781 180.9
[M+H-H2O]+ 326.14191 178.5
[M+HCOO]- 388.14285 201.0
[M+CH3COO]- 402.15850 205.2
[M+Na-2H]- 364.11932 193.0
[M]+ 343.14410 184.2
[M]- 343.14520 184.2
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.