CID 239339

5-chloropentyl 4-nitrobenzoate

Structural Information

Molecular Formula
C12H14ClNO4
SMILES
C1=CC(=CC=C1C(=O)OCCCCCCl)[N+](=O)[O-]
InChI
InChI=1S/C12H14ClNO4/c13-8-2-1-3-9-18-12(15)10-4-6-11(7-5-10)14(16)17/h4-7H,1-3,8-9H2
InChIKey
ICQZLWQDVROUEC-UHFFFAOYSA-N
Compound name
5-chloropentyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.06113 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06841 156.9
[M+Na]+ 294.05035 169.7
[M+NH4]+ 289.09495 164.1
[M+K]+ 310.02429 165.5
[M-H]- 270.05385 159.2
[M+Na-2H]- 292.03580 162.2
[M]+ 271.06058 159.4
[M]- 271.06168 159.4
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.