CID 18601582

Rac-sodium (1r,3s)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate

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
trans-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

144.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 127.7
[M+Na]+ 167.067858 138.2
[M-H]- 143.071364 130.7
[M+NH4]+ 162.112463 145.5
[M+K]+ 183.041798 136.2
[M+H-H2O]+ 127.075900 124.5
[M+HCOO]- 189.076841 148.0
[M+CH3COO]- 203.092491 174.9
[M+Na-2H]- 165.053306 132.8
[M]+ 144.07809142 131.2
[M]- 144.07918858 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