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]+ 216.12303 148.7
[M+Na]+ 238.10497 152.4
[M-H]- 214.10847 151.2
[M+NH4]+ 233.14957 167.9
[M+K]+ 254.07891 148.4
[M+H-H2O]+ 198.11301 148.1
[M+HCOO]- 260.11395 169.4
[M+CH3COO]- 274.12960 179.5
[M+Na-2H]- 236.09042 154.3
[M]+ 215.11520 145.4
[M]- 215.11630 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.