CID 144501

Methyl 1-nitrocyclohexanepropionate

Structural Information

Molecular Formula
C10H17NO4
SMILES
COC(=O)CCC1(CCCCC1)[N+](=O)[O-]
InChI
InChI=1S/C10H17NO4/c1-15-9(12)5-8-10(11(13)14)6-3-2-4-7-10/h2-8H2,1H3
InChIKey
AVXYQXCOTAFKQF-UHFFFAOYSA-N
Compound name
methyl 3-(1-nitrocyclohexyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.11575 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.123026 148.7
[M+Na]+ 238.104968 152.4
[M-H]- 214.108474 151.2
[M+NH4]+ 233.149573 167.9
[M+K]+ 254.078908 148.4
[M+H-H2O]+ 198.113010 148.1
[M+HCOO]- 260.113951 169.4
[M+CH3COO]- 274.129601 179.5
[M+Na-2H]- 236.090416 154.3
[M]+ 215.11520142 145.4
[M]- 215.11629858 145.4
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.