CID 68410

2-methylpropane-1,2-diol

Structural Information

Molecular Formula
C4H10O2
SMILES
CC(C)(CO)O
InChI
InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
InChIKey
BTVWZWFKMIUSGS-UHFFFAOYSA-N
Compound name
2-methylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

19714
Patents

90.06808 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.075356 117.1
[M+Na]+ 113.05730 124.8
[M-H]- 89.060804 115.2
[M+NH4]+ 108.10190 139.7
[M+K]+ 129.03124 124.6
[M+H-H2O]+ 73.065340 114.2
[M+HCOO]- 135.06628 137.5
[M+CH3COO]- 149.08193 160.0
[M+Na-2H]- 111.04275 124.9
[M]+ 90.067531 116.3
[M]- 90.068629 116.3
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