CID 246039

5-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/c12-5-6-4-10-9-2-1-7(11(13)14)3-8(6)9/h1-5,10H
InChIKey
PHKYMSLVWLYDKP-UHFFFAOYSA-N
Compound name
5-nitro-1H-indole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

134
Patents

190.03784 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.04512 134.7
[M+Na]+ 213.02706 144.5
[M-H]- 189.03056 137.7
[M+NH4]+ 208.07166 154.5
[M+K]+ 229.00100 137.0
[M+H-H2O]+ 173.03510 133.4
[M+HCOO]- 235.03604 160.1
[M+CH3COO]- 249.05169 173.0
[M+Na-2H]- 211.01251 144.2
[M]+ 190.03729 134.4
[M]- 190.03839 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