CID 117511

1,3-propanediol, 2-isobutyl-2-methyl-

Structural Information

Molecular Formula
C8H18O2
SMILES
CC(C)CC(C)(CO)CO
InChI
InChI=1S/C8H18O2/c1-7(2)4-8(3,5-9)6-10/h7,9-10H,4-6H2,1-3H3
InChIKey
REQVMPVOKUHDOZ-UHFFFAOYSA-N
Compound name
2-methyl-2-(2-methylpropyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

146.13068 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.137956 135.6
[M+Na]+ 169.119898 141.4
[M-H]- 145.123404 133.1
[M+NH4]+ 164.164503 156.0
[M+K]+ 185.093838 140.6
[M+H-H2O]+ 129.127940 131.9
[M+HCOO]- 191.128881 153.7
[M+CH3COO]- 205.144531 173.0
[M+Na-2H]- 167.105346 140.0
[M]+ 146.13013142 135.6
[M]- 146.13122858 135.6
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