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]+ 272.068406 160.2
[M+Na]+ 294.050348 166.5
[M-H]- 270.053854 163.2
[M+NH4]+ 289.094953 176.4
[M+K]+ 310.024288 159.2
[M+H-H2O]+ 254.058390 159.2
[M+HCOO]- 316.059331 180.0
[M+CH3COO]- 330.074981 189.8
[M+Na-2H]- 292.035796 165.1
[M]+ 271.06058142 163.9
[M]- 271.06167858 163.9
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.