CID 98076

1,3-propanediol, 2-methyl-2-(1-methylpropyl)-

Structural Information

Molecular Formula
C8H18O2
SMILES
CCC(C)C(C)(CO)CO
InChI
InChI=1S/C8H18O2/c1-4-7(2)8(3,5-9)6-10/h7,9-10H,4-6H2,1-3H3
InChIKey
MSRXHJALEMAKGB-UHFFFAOYSA-N
Compound name
2-butan-2-yl-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

199
Patents

146.13068 Da
Monoisotopic Mass

1.4
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

literature stripe

Patent stripe

patents stripe