CID 11101

2-nitrobenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

158
References

18567
Patents

151.02695 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.034226 125.9
[M+Na]+ 174.016168 134.3
[M-H]- 150.019674 130.2
[M+NH4]+ 169.060773 146.4
[M+K]+ 189.990108 129.1
[M+H-H2O]+ 134.024210 125.2
[M+HCOO]- 196.025151 152.8
[M+CH3COO]- 210.040801 168.7
[M+Na-2H]- 172.001616 135.3
[M]+ 151.02640142 125.2
[M]- 151.02749858 125.2
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