CID 57652821

Rac-(1r,3r)-2,2-dimethyl-3-phenylcyclopropane-1-carboxylic acid

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
(1R,3R)-2,2-dimethyl-3-phenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

190.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 138.7
[M+Na]+ 213.08860 148.8
[M-H]- 189.09210 145.8
[M+NH4]+ 208.13320 155.2
[M+K]+ 229.06254 146.3
[M+H-H2O]+ 173.09664 133.8
[M+HCOO]- 235.09758 160.6
[M+CH3COO]- 249.11323 185.3
[M+Na-2H]- 211.07405 144.1
[M]+ 190.09883 141.8
[M]- 190.09993 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