CID 11469045

Propanediol, methyl-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10419
Patents

90.06808 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.075356 117.1
[M+Na]+ 113.057298 124.8
[M-H]- 89.060804 115.2
[M+NH4]+ 108.101903 139.7
[M+K]+ 129.031238 124.6
[M+H-H2O]+ 73.065340 114.2
[M+HCOO]- 135.066281 137.5
[M+CH3COO]- 149.081931 160.0
[M+Na-2H]- 111.042746 124.9
[M]+ 90.06753142 116.3
[M]- 90.06862858 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