CID 7449

3-nitrobenzaldehyde

Structural Information

Molecular Formula
C7H5NO3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C=O
InChI
InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
InChIKey
ZETIVVHRRQLWFW-UHFFFAOYSA-N
Compound name
3-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

71
References

10051
Patents

151.02695 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.03423 126.1
[M+Na]+ 174.01617 140.1
[M+NH4]+ 169.06077 134.7
[M+K]+ 189.99011 136.6
[M-H]- 150.01967 129.4
[M+Na-2H]- 172.00162 133.5
[M]+ 151.02640 128.9
[M]- 151.02750 128.9
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