CID 200489

2157-31-5

Structural Information

Molecular Formula
C7H16O2
SMILES
CCC(C(C)(C)CO)O
InChI
InChI=1S/C7H16O2/c1-4-6(9)7(2,3)5-8/h6,8-9H,4-5H2,1-3H3
InChIKey
QHDADHHODABHLK-UHFFFAOYSA-N
Compound name
2,2-dimethylpentane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

527
Patents

132.11504 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.12232 131.0
[M+Na]+ 155.10426 137.2
[M-H]- 131.10776 128.6
[M+NH4]+ 150.14886 151.9
[M+K]+ 171.07820 136.7
[M+H-H2O]+ 115.11230 127.5
[M+HCOO]- 177.11324 149.4
[M+CH3COO]- 191.12889 170.0
[M+Na-2H]- 153.08971 135.9
[M]+ 132.11449 130.6
[M]- 132.11559 130.6
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