CID 441234

(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate

Structural Information

Molecular Formula
C10H14O3
SMILES
CC1=CC(=O)C(C1(C)C)CC(=O)O
InChI
InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)
InChIKey
UJJNLVMCZZZXFW-UHFFFAOYSA-N
Compound name
2-(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

182.0943 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.10158 139.5
[M+Na]+ 205.08352 149.3
[M+NH4]+ 200.12812 147.9
[M+K]+ 221.05746 144.9
[M-H]- 181.08702 139.1
[M+Na-2H]- 203.06897 143.6
[M]+ 182.09375 140.6
[M]- 182.09485 140.6
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