CID 3985625

10547-96-3

Structural Information

Molecular Formula
C11H24O2
SMILES
CC(C)CC(CC(C)C)(CO)CO
InChI
InChI=1S/C11H24O2/c1-9(2)5-11(7-12,8-13)6-10(3)4/h9-10,12-13H,5-8H2,1-4H3
InChIKey
PTRCHMOHGGDNIJ-UHFFFAOYSA-N
Compound name
2,2-bis(2-methylpropyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

586
Patents

188.17763 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.18491 149.3
[M+Na]+ 211.16685 153.7
[M-H]- 187.17035 146.3
[M+NH4]+ 206.21145 167.9
[M+K]+ 227.14079 152.6
[M+H-H2O]+ 171.17489 145.1
[M+HCOO]- 233.17583 165.4
[M+CH3COO]- 247.19148 183.0
[M+Na-2H]- 209.15230 150.9
[M]+ 188.17708 149.8
[M]- 188.17818 149.8
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