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 156.9
[M+Na]+ 274.10497 162.9
[M-H]- 250.10847 160.6
[M+NH4]+ 269.14957 173.4
[M+K]+ 290.07891 157.7
[M+H-H2O]+ 234.11301 155.5
[M+HCOO]- 296.11395 179.5
[M+CH3COO]- 310.12960 188.5
[M+Na-2H]- 272.09042 163.3
[M]+ 251.11520 158.4
[M]- 251.11630 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.