CID 13237703

4-amino-3-nitrobenzaldehyde

Structural Information

Molecular Formula
C7H6N2O3
SMILES
C1=CC(=C(C=C1C=O)[N+](=O)[O-])N
InChI
InChI=1S/C7H6N2O3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H,8H2
InChIKey
IIOCECYTBZBBAL-UHFFFAOYSA-N
Compound name
4-amino-3-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

166.03784 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.045116 129.1
[M+Na]+ 189.027058 137.4
[M-H]- 165.030564 133.0
[M+NH4]+ 184.071663 148.5
[M+K]+ 205.000998 131.7
[M+H-H2O]+ 149.035100 128.0
[M+HCOO]- 211.036041 156.3
[M+CH3COO]- 225.051691 173.7
[M+Na-2H]- 187.012506 137.1
[M]+ 166.03729142 126.9
[M]- 166.03838858 126.9
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