CID 155821335

2445792-55-0

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)(C)OC(=O)CCC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C13H17NO4/c1-13(2,3)18-12(15)9-8-10-6-4-5-7-11(10)14(16)17/h4-7H,8-9H2,1-3H3
InChIKey
HKAYLFZYMHZAHC-UHFFFAOYSA-N
Compound name
tert-butyl 3-(2-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.11575 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 154.9
[M+Na]+ 274.10497 166.6
[M+NH4]+ 269.14957 161.6
[M+K]+ 290.07891 164.3
[M-H]- 250.10847 156.6
[M+Na-2H]- 272.09042 159.9
[M]+ 251.11520 156.9
[M]- 251.11630 156.9
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.