CID 10630745

54911-89-6

Structural Information

Molecular Formula
C8H12O3
SMILES
COC(=O)[C@@H]1CC=C[C@@H](C1)O
InChI
InChI=1S/C8H12O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2,4,6-7,9H,3,5H2,1H3/t6-,7+/m1/s1
InChIKey
UQSMDPAVFOFIGB-RQJHMYQMSA-N
Compound name
methyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

156.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 131.5
[M+Na]+ 179.067858 137.8
[M-H]- 155.071364 133.6
[M+NH4]+ 174.112463 151.8
[M+K]+ 195.041798 137.2
[M+H-H2O]+ 139.075900 126.4
[M+HCOO]- 201.076841 151.9
[M+CH3COO]- 215.092491 172.9
[M+Na-2H]- 177.053306 135.9
[M]+ 156.07809142 129.6
[M]- 156.07918858 129.6
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