CID 33654

Tai 276

Structural Information

Molecular Formula
C14H17ClO2
SMILES
CC(C)CC1=C(C=C(C=C1)C2(CC2)C(=O)O)Cl
InChI
InChI=1S/C14H17ClO2/c1-9(2)7-10-3-4-11(8-12(10)15)14(5-6-14)13(16)17/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)
InChIKey
BXEAQQJRMLUDOH-UHFFFAOYSA-N
Compound name
1-[3-chloro-4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0917 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09898 149.7
[M+Na]+ 275.08092 159.3
[M-H]- 251.08442 156.1
[M+NH4]+ 270.12552 164.5
[M+K]+ 291.05486 154.9
[M+H-H2O]+ 235.08896 145.4
[M+HCOO]- 297.08990 165.8
[M+CH3COO]- 311.10555 195.5
[M+Na-2H]- 273.06637 152.8
[M]+ 252.09115 154.9
[M]- 252.09225 154.9
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

No patent data available for this compound.