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
trans-(1R,2R)-2-(4-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

204.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 141.5
[M+Na]+ 227.104258 150.3
[M-H]- 203.107764 148.1
[M+NH4]+ 222.148863 155.5
[M+K]+ 243.078198 146.9
[M+H-H2O]+ 187.112300 135.4
[M+HCOO]- 249.113241 162.6
[M+CH3COO]- 263.128891 189.5
[M+Na-2H]- 225.089706 144.3
[M]+ 204.11449142 144.0
[M]- 204.11558858 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.