CID 25335

1-aziridinepropionic acid, hexyl ester

Structural Information

Molecular Formula
C11H21NO2
SMILES
CCCCCCOC(=O)CCN1CC1
InChI
InChI=1S/C11H21NO2/c1-2-3-4-5-10-14-11(13)6-7-12-8-9-12/h2-10H2,1H3
InChIKey
NOVRXKFQWDPVJF-UHFFFAOYSA-N
Compound name
hexyl 3-(aziridin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.15723 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.16451 152.2
[M+Na]+ 222.14645 159.5
[M-H]- 198.14995 154.6
[M+NH4]+ 217.19105 165.5
[M+K]+ 238.12039 157.0
[M+H-H2O]+ 182.15449 144.7
[M+HCOO]- 244.15543 173.3
[M+CH3COO]- 258.17108 189.5
[M+Na-2H]- 220.13190 155.7
[M]+ 199.15668 158.3
[M]- 199.15778 158.3
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.