CID 116737

2-oxepanemethanol, 3,7,7-trimethyl-

Structural Information

Molecular Formula
C10H20O2
SMILES
CC1CCCC(OC1CO)(C)C
InChI
InChI=1S/C10H20O2/c1-8-5-4-6-10(2,3)12-9(8)7-11/h8-9,11H,4-7H2,1-3H3
InChIKey
NRHSOPLJFZHMIN-UHFFFAOYSA-N
Compound name
(3,7,7-trimethyloxepan-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

172.14633 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 132.6
[M+Na]+ 195.13555 136.7
[M-H]- 171.13905 136.3
[M+NH4]+ 190.18015 151.9
[M+K]+ 211.10949 140.6
[M+H-H2O]+ 155.14359 128.8
[M+HCOO]- 217.14453 149.8
[M+CH3COO]- 231.16018 180.6
[M+Na-2H]- 193.12100 137.7
[M]+ 172.14578 128.1
[M]- 172.14688 128.1
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

No patent data available for this compound.