CID 10899111

(1r,3s)-2,2-dimethyl-3-(2-oxopropyl)cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C9H14O3
SMILES
CC(=O)C[C@H]1[C@H](C1(C)C)C(=O)O
InChI
InChI=1S/C9H14O3/c1-5(10)4-6-7(8(11)12)9(6,2)3/h6-7H,4H2,1-3H3,(H,11,12)/t6-,7-/m0/s1
InChIKey
BKUHNVYPRVILOX-BQBZGAKWSA-N
Compound name
(1R,3S)-2,2-dimethyl-3-(2-oxopropyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

170.0943 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.10158 134.5
[M+Na]+ 193.08352 144.6
[M-H]- 169.08702 138.6
[M+NH4]+ 188.12812 151.9
[M+K]+ 209.05746 143.0
[M+H-H2O]+ 153.09156 131.0
[M+HCOO]- 215.09250 154.9
[M+CH3COO]- 229.10815 183.1
[M+Na-2H]- 191.06897 137.9
[M]+ 170.09375 139.3
[M]- 170.09485 139.3
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