CID 67121

Butyl 4-nitrobenzoate

Structural Information

Molecular Formula
C11H13NO4
SMILES
CCCCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO4/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)12(14)15/h4-7H,2-3,8H2,1H3
InChIKey
DVTGVOHTTDVRJF-UHFFFAOYSA-N
Compound name
butyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

223.08446 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 148.6
[M+Na]+ 246.07368 154.8
[M-H]- 222.07718 152.1
[M+NH4]+ 241.11828 166.0
[M+K]+ 262.04762 149.6
[M+H-H2O]+ 206.08172 146.8
[M+HCOO]- 268.08266 173.3
[M+CH3COO]- 282.09831 183.0
[M+Na-2H]- 244.05913 154.6
[M]+ 223.08391 149.9
[M]- 223.08501 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe