CID 11095397

4-nitro-1h-indole-3-carbaldehyde

Structural Information

Molecular Formula
C9H6N2O3
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CN2)C=O
InChI
InChI=1S/C9H6N2O3/c12-5-6-4-10-7-2-1-3-8(9(6)7)11(13)14/h1-5,10H
InChIKey
CGXVTWQTGQAMMX-UHFFFAOYSA-N
Compound name
4-nitro-1H-indole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

190.03784 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.045116 134.7
[M+Na]+ 213.027058 144.5
[M-H]- 189.030564 137.7
[M+NH4]+ 208.071663 154.5
[M+K]+ 229.000998 137.0
[M+H-H2O]+ 173.035100 133.4
[M+HCOO]- 235.036041 160.1
[M+CH3COO]- 249.051691 173.0
[M+Na-2H]- 211.012506 144.2
[M]+ 190.03729142 134.4
[M]- 190.03838858 134.4
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