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

51
Patents

146.13068 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.13796 135.6
[M+Na]+ 169.11990 141.4
[M-H]- 145.12340 133.1
[M+NH4]+ 164.16450 156.0
[M+K]+ 185.09384 140.6
[M+H-H2O]+ 129.12794 131.9
[M+HCOO]- 191.12888 153.7
[M+CH3COO]- 205.14453 173.0
[M+Na-2H]- 167.10535 140.0
[M]+ 146.13013 135.6
[M]- 146.13123 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