CID 10537045

34687-03-1

Structural Information

Molecular Formula
C11H13NO4
SMILES
COC(=O)CC(C[N+](=O)[O-])C1=CC=CC=C1
InChI
InChI=1S/C11H13NO4/c1-16-11(13)7-10(8-12(14)15)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKey
ZJFQGMLHRHGKEV-UHFFFAOYSA-N
Compound name
methyl 4-nitro-3-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

223.08446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 149.0
[M+Na]+ 246.07368 154.1
[M-H]- 222.07718 152.3
[M+NH4]+ 241.11828 166.0
[M+K]+ 262.04762 149.3
[M+H-H2O]+ 206.08172 147.1
[M+HCOO]- 268.08266 172.8
[M+CH3COO]- 282.09831 182.6
[M+Na-2H]- 244.05913 154.5
[M]+ 223.08391 149.3
[M]- 223.08501 149.3
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.