CID 20281479

4-(4-chlorophenyl)-2,2-dimethyl-4-oxobutanoic acid

Structural Information

Molecular Formula
C12H13ClO3
SMILES
CC(C)(CC(=O)C1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C12H13ClO3/c1-12(2,11(15)16)7-10(14)8-3-5-9(13)6-4-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
RREJHOGJJSEUIQ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

240.05533 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06261 149.2
[M+Na]+ 263.04455 157.1
[M-H]- 239.04805 151.8
[M+NH4]+ 258.08915 167.1
[M+K]+ 279.01849 153.4
[M+H-H2O]+ 223.05259 145.0
[M+HCOO]- 285.05353 164.4
[M+CH3COO]- 299.06918 189.0
[M+Na-2H]- 261.03000 152.8
[M]+ 240.05478 152.1
[M]- 240.05588 152.1
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

patents stripe