CID 16669

Dibuprol

Structural Information

Molecular Formula

C₁₁H₂₄O₃

SMILES

CCCCOCC(COCCCC)O

InChI

InChI=1S/C11H24O3/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3

InChIKey

ABSDZQDZDHJMPX-UHFFFAOYSA-N

Compound name

1,3-dibutoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 139
Patents: 204.17255 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.179826	152.1
[M+Na]+	227.161768	156.5
[M-H]-	203.165274	150.0
[M+NH4]+	222.206373	170.6
[M+K]+	243.135708	155.9
[M+H-H2O]+	187.169810	146.5
[M+HCOO]-	249.170751	172.4
[M+CH3COO]-	263.186401	186.3
[M+Na-2H]-	225.147216	154.6
[M]+	204.17200142	157.0
[M]-	204.17309858	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe