CID 75103

2-methyl-1,3-propanediol

Structural Information

Molecular Formula
C4H10O2
SMILES
CC(CO)CO
InChI
InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
InChIKey
QWGRWMMWNDWRQN-UHFFFAOYSA-N
Compound name
2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

13
References

89503
Patents

90.06808 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.075356 117.7
[M+Na]+ 113.05730 124.6
[M-H]- 89.060804 115.5
[M+NH4]+ 108.10190 140.0
[M+K]+ 129.03124 124.5
[M+H-H2O]+ 73.065340 114.0
[M+HCOO]- 135.06628 138.6
[M+CH3COO]- 149.08193 160.5
[M+Na-2H]- 111.04275 123.5
[M]+ 90.067531 116.6
[M]- 90.068629 116.6
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