CID 3041938

Tai-277

Structural Information

Molecular Formula
C16H18Cl2O2
SMILES
C1CCC(CC1)C2=CC(=C(C=C2Cl)C3(CC3)C(=O)O)Cl
InChI
InChI=1S/C16H18Cl2O2/c17-13-9-12(16(6-7-16)15(19)20)14(18)8-11(13)10-4-2-1-3-5-10/h8-10H,1-7H2,(H,19,20)
InChIKey
DDRDGTRWHNGTOP-UHFFFAOYSA-N
Compound name
1-(2,5-dichloro-4-cyclohexylphenyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0684 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07568 161.0
[M+Na]+ 335.05762 169.2
[M-H]- 311.06112 168.6
[M+NH4]+ 330.10222 173.4
[M+K]+ 351.03156 163.6
[M+H-H2O]+ 295.06566 156.1
[M+HCOO]- 357.06660 169.7
[M+CH3COO]- 371.08225 202.7
[M+Na-2H]- 333.04307 162.2
[M]+ 312.06785 162.4
[M]- 312.06895 162.4
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.