CID 16088030

Reproxalap

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O

SMILES

CC(C)(C1=C(C=C2C=C(C=CC2=N1)Cl)N)O

InChI

InChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3

InChIKey

GUHFUVLKYSQIOQ-UHFFFAOYSA-N

Compound name

2-(3-amino-6-chloroquinolin-2-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 242
Patents: 236.07164 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	237.07892	150.9
[M+Na]+	259.06086	165.1
[M+NH4]+	254.10546	159.6
[M+K]+	275.03480	158.3
[M-H]-	235.06436	153.2
[M+Na-2H]-	257.04631	157.5
[M]+	236.07109	154.0
[M]-	236.07219	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe