CID 99011

Methyl 3-(azepan-1-yl)-2-methylpropanoate

Structural Information

Molecular Formula
C11H21NO2
SMILES
CC(CN1CCCCCC1)C(=O)OC
InChI
InChI=1S/C11H21NO2/c1-10(11(13)14-2)9-12-7-5-3-4-6-8-12/h10H,3-9H2,1-2H3
InChIKey
RGTNCOFLOIQTDF-UHFFFAOYSA-N
Compound name
methyl 3-(azepan-1-yl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.15723 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.16451 141.2
[M+Na]+ 222.14645 142.8
[M-H]- 198.14995 143.2
[M+NH4]+ 217.19105 157.4
[M+K]+ 238.12039 146.8
[M+H-H2O]+ 182.15449 134.6
[M+HCOO]- 244.15543 157.6
[M+CH3COO]- 258.17108 186.9
[M+Na-2H]- 220.13190 143.1
[M]+ 199.15668 135.9
[M]- 199.15778 135.9
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

No patent data available for this compound.