CID 283005

Tert-butyl 4-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

223.08446 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 147.0
[M+Na]+ 246.07368 153.9
[M-H]- 222.07718 151.1
[M+NH4]+ 241.11828 164.7
[M+K]+ 262.04762 149.2
[M+H-H2O]+ 206.08172 146.1
[M+HCOO]- 268.08266 170.3
[M+CH3COO]- 282.09831 182.4
[M+Na-2H]- 244.05913 154.5
[M]+ 223.08391 147.8
[M]- 223.08501 147.8
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