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 160.2
[M+Na]+ 294.05035 166.5
[M-H]- 270.05385 163.2
[M+NH4]+ 289.09495 176.4
[M+K]+ 310.02429 159.2
[M+H-H2O]+ 254.05839 159.2
[M+HCOO]- 316.05933 180.0
[M+CH3COO]- 330.07498 189.8
[M+Na-2H]- 292.03580 165.1
[M]+ 271.06058 163.9
[M]- 271.06168 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.