CID 57652821

494846-26-3

Structural Information

Molecular Formula
C12H14O2
SMILES
CC1([C@@H]([C@H]1C(=O)O)C2=CC=CC=C2)C
InChI
InChI=1S/C12H14O2/c1-12(2)9(10(12)11(13)14)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,13,14)/t9-,10+/m1/s1
InChIKey
BPPWVIXNARUAKK-ZJUUUORDSA-N
Compound name
trans-(1R,3R)-2,2-dimethyl-3-phenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

190.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 138.7
[M+Na]+ 213.088598 148.8
[M-H]- 189.092104 145.8
[M+NH4]+ 208.133203 155.2
[M+K]+ 229.062538 146.3
[M+H-H2O]+ 173.096640 133.8
[M+HCOO]- 235.097581 160.6
[M+CH3COO]- 249.113231 185.3
[M+Na-2H]- 211.074046 144.1
[M]+ 190.09883142 141.8
[M]- 190.09992858 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe