CID 3035517

127913-03-5

Structural Information

Molecular Formula
C11H20O3
SMILES
CC(C)([C@@H]1CC=C([C@H](C1)O)CCO)O
InChI
InChI=1S/C11H20O3/c1-11(2,14)9-4-3-8(5-6-12)10(13)7-9/h3,9-10,12-14H,4-7H2,1-2H3/t9-,10+/m1/s1
InChIKey
VSDYCFMYAPMHAC-ZJUUUORDSA-N
Compound name
(1S,5R)-2-(2-hydroxyethyl)-5-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

200.14125 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.148526 147.0
[M+Na]+ 223.130468 152.4
[M-H]- 199.133974 146.2
[M+NH4]+ 218.175073 164.5
[M+K]+ 239.104408 149.8
[M+H-H2O]+ 183.138510 142.5
[M+HCOO]- 245.139451 162.5
[M+CH3COO]- 259.155101 179.2
[M+Na-2H]- 221.115916 150.1
[M]+ 200.14070142 143.8
[M]- 200.14179858 143.8
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