CID 23883

3'-chlorooxanilic acid isopropyl ester

Structural Information

Molecular Formula
C11H12ClNO3
SMILES
CC(C)OC(=O)C(=O)NC1=CC(=CC=C1)Cl
InChI
InChI=1S/C11H12ClNO3/c1-7(2)16-11(15)10(14)13-9-5-3-4-8(12)6-9/h3-7H,1-2H3,(H,13,14)
InChIKey
AKQLILNIFMOGQL-UHFFFAOYSA-N
Compound name
propan-2-yl 2-(3-chloroanilino)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.05057 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.05785 150.5
[M+Na]+ 264.03979 157.9
[M-H]- 240.04329 154.4
[M+NH4]+ 259.08439 168.8
[M+K]+ 280.01373 155.3
[M+H-H2O]+ 224.04783 145.3
[M+HCOO]- 286.04877 169.2
[M+CH3COO]- 300.06442 192.1
[M+Na-2H]- 262.02524 153.2
[M]+ 241.05002 153.8
[M]- 241.05112 153.8
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.