CID 12725383

18915-53-2

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1=CC(=CC=C1C(C=O)C=O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-6,8H
InChIKey
AXZKOZLDEWIJPX-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

193.0375 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04478 137.3
[M+Na]+ 216.02672 150.0
[M+NH4]+ 211.07132 144.5
[M+K]+ 232.00066 147.3
[M-H]- 192.03022 139.5
[M+Na-2H]- 214.01217 143.2
[M]+ 193.03695 139.4
[M]- 193.03805 139.4
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