CID 106878

2-hydroxyheptyl 2-methylpropanoate

Structural Information

Molecular Formula
C11H22O3
SMILES
CCCCCC(COC(=O)C(C)C)O
InChI
InChI=1S/C11H22O3/c1-4-5-6-7-10(12)8-14-11(13)9(2)3/h9-10,12H,4-8H2,1-3H3
InChIKey
AQENJUWUMIOQRA-UHFFFAOYSA-N
Compound name
2-hydroxyheptyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

202.15689 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.164166 151.3
[M+Na]+ 225.146108 155.7
[M-H]- 201.149614 149.5
[M+NH4]+ 220.190713 169.8
[M+K]+ 241.120048 155.5
[M+H-H2O]+ 185.154150 146.1
[M+HCOO]- 247.155091 169.9
[M+CH3COO]- 261.170741 186.5
[M+Na-2H]- 223.131556 151.4
[M]+ 202.15634142 154.2
[M]- 202.15743858 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe