CID 6440

2,2-dimethyl-1,3-butanediol

Structural Information

Molecular Formula
C6H14O2
SMILES
CC(C(C)(C)CO)O
InChI
InChI=1S/C6H14O2/c1-5(8)6(2,3)4-7/h5,7-8H,4H2,1-3H3
InChIKey
QXKKYNIWAYERHT-UHFFFAOYSA-N
Compound name
2,2-dimethylbutane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

802
Patents

118.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.10666 126.3
[M+Na]+ 141.08860 132.9
[M-H]- 117.09210 124.2
[M+NH4]+ 136.13320 147.7
[M+K]+ 157.06254 132.7
[M+H-H2O]+ 101.09664 123.0
[M+HCOO]- 163.09758 145.0
[M+CH3COO]- 177.11323 166.9
[M+Na-2H]- 139.07405 131.8
[M]+ 118.09883 125.5
[M]- 118.09993 125.5
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