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

10
Patents

237.10011 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 151.9
[M+Na]+ 260.08933 158.4
[M-H]- 236.09283 155.8
[M+NH4]+ 255.13393 169.1
[M+K]+ 276.06327 153.4
[M+H-H2O]+ 220.09737 150.8
[M+HCOO]- 282.09831 174.9
[M+CH3COO]- 296.11396 185.5
[M+Na-2H]- 258.07478 158.9
[M]+ 237.09956 153.1
[M]- 237.10066 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