CID 5354136

659-04-1

Structural Information

Molecular Formula
C10H9NO4
SMILES
COC(=O)/C=C/C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-7H,1H3/b6-5+
InChIKey
DKQXESBKFCYESZ-AATRIKPKSA-N
Compound name
methyl (E)-3-(3-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

127
Patents

207.05316 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.060436 142.5
[M+Na]+ 230.042378 149.6
[M-H]- 206.045884 146.4
[M+NH4]+ 225.086983 160.6
[M+K]+ 246.016318 144.1
[M+H-H2O]+ 190.050420 141.1
[M+HCOO]- 252.051361 167.8
[M+CH3COO]- 266.067011 178.2
[M+Na-2H]- 228.027826 149.2
[M]+ 207.05261142 142.7
[M]- 207.05370858 142.7
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