CID 5277054

Schembl1043771

Structural Information

Molecular Formula
C21H22N2O4
SMILES
CN(C)C1=CC=CC=C1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C21H22N2O4/c1-22(2)18-6-4-3-5-15(18)11-14-7-8-19-16(12-14)20(25)17(21(26)27)13-23(19)9-10-24/h3-8,12-13,24H,9-11H2,1-2H3,(H,26,27)
InChIKey
UTHCXWYVQHJMDW-UHFFFAOYSA-N
Compound name
6-[[2-(dimethylamino)phenyl]methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

366.15796 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16524 186.7
[M+Na]+ 389.14718 194.1
[M-H]- 365.15068 192.0
[M+NH4]+ 384.19178 197.7
[M+K]+ 405.12112 189.7
[M+H-H2O]+ 349.15522 177.3
[M+HCOO]- 411.15616 205.5
[M+CH3COO]- 425.17181 220.7
[M+Na-2H]- 387.13263 188.5
[M]+ 366.15741 189.8
[M]- 366.15851 189.8
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

No patent data available for this compound.