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]+ 241.09898 151.8
[M+Na]+ 263.08092 159.3
[M-H]- 239.08442 154.2
[M+NH4]+ 258.12552 170.0
[M+K]+ 279.05486 155.5
[M+H-H2O]+ 223.08896 147.4
[M+HCOO]- 285.08990 166.8
[M+CH3COO]- 299.10555 192.6
[M+Na-2H]- 261.06637 152.1
[M]+ 240.09115 154.6
[M]- 240.09225 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.