CID 155821335

Tert-butyl 3-(2-nitrophenyl)propanoate

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]+ 252.123026 156.9
[M+Na]+ 274.104968 162.9
[M-H]- 250.108474 160.6
[M+NH4]+ 269.149573 173.4
[M+K]+ 290.078908 157.7
[M+H-H2O]+ 234.113010 155.5
[M+HCOO]- 296.113951 179.5
[M+CH3COO]- 310.129601 188.5
[M+Na-2H]- 272.090416 163.3
[M]+ 251.11520142 158.4
[M]- 251.11629858 158.4
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.