CID 31344

Neopentyl glycol

Structural Information

Molecular Formula
C5H12O2
SMILES
CC(C)(CO)CO
InChI
InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
InChIKey
SLCVBVWXLSEKPL-UHFFFAOYSA-N
Compound name
2,2-dimethylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

49883
Patents

104.08373 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.09101 120.6
[M+Na]+ 127.07295 130.0
[M+NH4]+ 122.11755 128.1
[M+K]+ 143.04689 126.2
[M-H]- 103.07645 118.6
[M+Na-2H]- 125.05840 123.8
[M]+ 104.08318 121.1
[M]- 104.08428 121.1
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