CID 90087661

(2,5,5-trimethyloxan-2-yl)methanol

Structural Information

Molecular Formula
C9H18O2
SMILES
CC1(CCC(OC1)(C)CO)C
InChI
InChI=1S/C9H18O2/c1-8(2)4-5-9(3,6-10)11-7-8/h10H,4-7H2,1-3H3
InChIKey
IACBHQQYIMVNNL-UHFFFAOYSA-N
Compound name
(2,5,5-trimethyloxan-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

158.13068 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 133.4
[M+Na]+ 181.119898 140.1
[M-H]- 157.123404 136.3
[M+NH4]+ 176.164503 156.5
[M+K]+ 197.093838 140.6
[M+H-H2O]+ 141.127940 130.0
[M+HCOO]- 203.128881 151.7
[M+CH3COO]- 217.144531 174.2
[M+Na-2H]- 179.105346 141.0
[M]+ 158.13013142 131.8
[M]- 158.13122858 131.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe