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
3
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]+ 173.153606 132.6
[M+Na]+ 195.135548 136.7
[M-H]- 171.139054 136.3
[M+NH4]+ 190.180153 151.9
[M+K]+ 211.109488 140.6
[M+H-H2O]+ 155.143590 128.8
[M+HCOO]- 217.144531 149.8
[M+CH3COO]- 231.160181 180.6
[M+Na-2H]- 193.120996 137.7
[M]+ 172.14578142 128.1
[M]- 172.14687858 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.