CID 78432

4704-94-3

Structural Information

Molecular Formula
C4H10O3
SMILES
C(C(CO)CO)O
InChI
InChI=1S/C4H10O3/c5-1-4(2-6)3-7/h4-7H,1-3H2
InChIKey
SFRDXVJWXWOTEW-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

15379
Patents

106.062996 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.070272 121.3
[M+Na]+ 129.052214 127.8
[M-H]- 105.055720 117.7
[M+NH4]+ 124.096819 142.2
[M+K]+ 145.026154 127.2
[M+H-H2O]+ 89.060256 117.5
[M+HCOO]- 151.061197 140.9
[M+CH3COO]- 165.076847 160.0
[M+Na-2H]- 127.037662 126.5
[M]+ 106.06244742 119.8
[M]- 106.06354458 119.8
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