CID 8064

1,4-butanediol

Structural Information

Molecular Formula
C4H10O2
SMILES
C(CCO)CO
InChI
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKey
WERYXYBDKMZEQL-UHFFFAOYSA-N
Compound name
butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

580
References

121886
Patents

90.06808 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.075356 117.2
[M+Na]+ 113.05730 124.4
[M-H]- 89.060804 114.9
[M+NH4]+ 108.10190 139.6
[M+K]+ 129.03124 123.8
[M+H-H2O]+ 73.065340 113.4
[M+HCOO]- 135.06628 139.1
[M+CH3COO]- 149.08193 159.7
[M+Na-2H]- 111.04275 124.3
[M]+ 90.067531 116.7
[M]- 90.068629 116.7
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