CID 16951

Schembl1202699

Structural Information

Molecular Formula

C₁₂H₂₄O₃

SMILES

CCCCCCCCCCCOC(=O)O

InChI

InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11-15-12(13)14/h2-11H2,1H3,(H,13,14)

InChIKey

YDHUJZYBNAPVOE-UHFFFAOYSA-N

Compound name

undecyl hydrogen carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 216.17255 Da
Monoisotopic Mass: 5.1
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]+	217.179826	155.2
[M+Na]+	239.161768	159.6
[M-H]-	215.165274	153.1
[M+NH4]+	234.206373	173.3
[M+K]+	255.135708	158.2
[M+H-H2O]+	199.169810	149.6
[M+HCOO]-	261.170751	175.5
[M+CH3COO]-	275.186401	187.8
[M+Na-2H]-	237.147216	157.3
[M]+	216.17200142	159.8
[M]-	216.17309858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe