CID 263027

3-butoxypropane-1,2-diol

Structural Information

Molecular Formula
C7H16O3
SMILES
CCCCOCC(CO)O
InChI
InChI=1S/C7H16O3/c1-2-3-4-10-6-7(9)5-8/h7-9H,2-6H2,1H3
InChIKey
JCYHHICXJAGYEL-UHFFFAOYSA-N
Compound name
3-butoxypropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1165
Patents

148.10994 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.11722 134.3
[M+Na]+ 171.09916 140.0
[M-H]- 147.10266 131.5
[M+NH4]+ 166.14376 154.3
[M+K]+ 187.07310 139.5
[M+H-H2O]+ 131.10720 129.8
[M+HCOO]- 193.10814 154.5
[M+CH3COO]- 207.12379 171.6
[M+Na-2H]- 169.08461 138.5
[M]+ 148.10939 135.8
[M]- 148.11049 135.8
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