CID 22987170

Ethyl 2-chloro-4-methylquinoline-3-carboxylate

Structural Information

Molecular Formula
C13H12ClNO2
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2N=C1Cl)C
InChI
InChI=1S/C13H12ClNO2/c1-3-17-13(16)11-8(2)9-6-4-5-7-10(9)15-12(11)14/h4-7H,3H2,1-2H3
InChIKey
ZRGLNYFWXYUXFO-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-4-methylquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

249.05565 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06293 151.6
[M+Na]+ 272.04487 162.3
[M-H]- 248.04837 155.2
[M+NH4]+ 267.08947 170.1
[M+K]+ 288.01881 157.8
[M+H-H2O]+ 232.05291 145.4
[M+HCOO]- 294.05385 168.5
[M+CH3COO]- 308.06950 194.0
[M+Na-2H]- 270.03032 157.2
[M]+ 249.05510 156.9
[M]- 249.05620 156.9
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

patents stripe