CID 11622800

Tert-butyl 2-(2-nitrophenyl)acetate

Structural Information

Molecular Formula
C12H15NO4
SMILES
CC(C)(C)OC(=O)CC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C12H15NO4/c1-12(2,3)17-11(14)8-9-6-4-5-7-10(9)13(15)16/h4-7H,8H2,1-3H3
InChIKey
ONTPUCLBHILDKY-UHFFFAOYSA-N
Compound name
tert-butyl 2-(2-nitrophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

237.10011 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 151.9
[M+Na]+ 260.089328 158.4
[M-H]- 236.092834 155.8
[M+NH4]+ 255.133933 169.1
[M+K]+ 276.063268 153.4
[M+H-H2O]+ 220.097370 150.8
[M+HCOO]- 282.098311 174.9
[M+CH3COO]- 296.113961 185.5
[M+Na-2H]- 258.074776 158.9
[M]+ 237.09956142 153.1
[M]- 237.10065858 153.1
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