CID 39057980

1218412-54-4

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(C)C1=CC=C(C=C1)[C@@H]2C[C@H]2C(=O)O
InChI
InChI=1S/C13H16O2/c1-8(2)9-3-5-10(6-4-9)11-7-12(11)13(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,14,15)/t11-,12+/m0/s1
InChIKey
NOGUBTGKXFAAGO-NWDGAFQWSA-N
Compound name
(1R,2R)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

204.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 141.5
[M+Na]+ 227.10426 150.3
[M-H]- 203.10776 148.1
[M+NH4]+ 222.14886 155.5
[M+K]+ 243.07820 146.9
[M+H-H2O]+ 187.11230 135.4
[M+HCOO]- 249.11324 162.6
[M+CH3COO]- 263.12889 189.5
[M+Na-2H]- 225.08971 144.3
[M]+ 204.11449 144.0
[M]- 204.11559 144.0
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.