CID 208659

Cb 844

Structural Information

Molecular Formula
C13H15ClO3
SMILES
CC(C)C1=C(C=C(C=C1)C(=O)CCC(=O)O)Cl
InChI
InChI=1S/C13H15ClO3/c1-8(2)10-4-3-9(7-11(10)14)12(15)5-6-13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKey
IABOTBQLHBOLNH-UHFFFAOYSA-N
Compound name
4-(3-chloro-4-propan-2-ylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

254.07097 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07825 153.3
[M+Na]+ 277.06019 161.1
[M-H]- 253.06369 155.8
[M+NH4]+ 272.10479 170.8
[M+K]+ 293.03413 157.2
[M+H-H2O]+ 237.06823 148.8
[M+HCOO]- 299.06917 168.8
[M+CH3COO]- 313.08482 193.8
[M+Na-2H]- 275.04564 153.7
[M]+ 254.07042 156.9
[M]- 254.07152 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

No literature data available for this compound.

Patent stripe

patents stripe