CID 11457803

23182-07-2

Structural Information

Molecular Formula
C9H14O2
SMILES
CC1=C(CC(CC1)C(=O)O)C
InChI
InChI=1S/C9H14O2/c1-6-3-4-8(9(10)11)5-7(6)2/h8H,3-5H2,1-2H3,(H,10,11)
InChIKey
RKHBXKQTJHREJG-UHFFFAOYSA-N
Compound name
3,4-dimethylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

154.09938 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 132.0
[M+Na]+ 177.08860 138.8
[M-H]- 153.09210 134.4
[M+NH4]+ 172.13320 152.7
[M+K]+ 193.06254 137.5
[M+H-H2O]+ 137.09664 127.3
[M+HCOO]- 199.09758 151.9
[M+CH3COO]- 213.11323 175.7
[M+Na-2H]- 175.07405 135.2
[M]+ 154.09883 129.5
[M]- 154.09993 129.5
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