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

20
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

literature stripe

Patent stripe

patents stripe