CID 18601582

En300-45170154

Structural Information

Molecular Formula
C7H12O3
SMILES
CC1([C@H]([C@H]1C(=O)O)CO)C
InChI
InChI=1S/C7H12O3/c1-7(2)4(3-8)5(7)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/t4-,5-/m0/s1
InChIKey
GZVJRUASQZSDKH-WHFBIAKZSA-N
Compound name
(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

144.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.08592 127.7
[M+Na]+ 167.06786 138.2
[M-H]- 143.07136 130.7
[M+NH4]+ 162.11246 145.5
[M+K]+ 183.04180 136.2
[M+H-H2O]+ 127.07590 124.5
[M+HCOO]- 189.07684 148.0
[M+CH3COO]- 203.09249 174.9
[M+Na-2H]- 165.05331 132.8
[M]+ 144.07809 131.2
[M]- 144.07919 131.2
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

patents stripe