CID 3041939

Tai 255

Structural Information

Molecular Formula
C13H17ClO2
SMILES
CC(C)CC1=C(C=C(C=C1)C(C)C(=O)O)Cl
InChI
InChI=1S/C13H17ClO2/c1-8(2)6-11-5-4-10(7-12(11)14)9(3)13(15)16/h4-5,7-9H,6H2,1-3H3,(H,15,16)
InChIKey
ZHJFTHAIVITSPS-UHFFFAOYSA-N
Compound name
2-[3-chloro-4-(2-methylpropyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.0917 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.098976 151.8
[M+Na]+ 263.080918 159.3
[M-H]- 239.084424 154.2
[M+NH4]+ 258.125523 170.0
[M+K]+ 279.054858 155.5
[M+H-H2O]+ 223.088960 147.4
[M+HCOO]- 285.089901 166.8
[M+CH3COO]- 299.105551 192.6
[M+Na-2H]- 261.066366 152.1
[M]+ 240.09115142 154.6
[M]- 240.09224858 154.6
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.