CID 18302

1,2,4-butanetriol

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

30
References

42795
Patents

106.062996 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.07027 121.3
[M+Na]+ 129.05221 127.8
[M-H]- 105.05572 117.7
[M+NH4]+ 124.09682 142.2
[M+K]+ 145.02615 127.2
[M+H-H2O]+ 89.060256 117.5
[M+HCOO]- 151.06120 140.9
[M+CH3COO]- 165.07685 160.0
[M+Na-2H]- 127.03766 126.5
[M]+ 106.06245 119.8
[M]- 106.06354 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