CID 14368901

4-nitro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C9H6N2O4
SMILES
C1=CC2=C(C=C(N2)C(=O)O)C(=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O4/c12-9(13)7-4-5-6(10-7)2-1-3-8(5)11(14)15/h1-4,10H,(H,12,13)
InChIKey
MDWCXENHATUMDQ-UHFFFAOYSA-N
Compound name
4-nitro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
Patents

206.03276 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04004 137.3
[M+Na]+ 229.02198 146.1
[M-H]- 205.02548 139.1
[M+NH4]+ 224.06658 155.6
[M+K]+ 244.99592 138.9
[M+H-H2O]+ 189.03002 136.2
[M+HCOO]- 251.03096 160.4
[M+CH3COO]- 265.04661 173.2
[M+Na-2H]- 227.00743 145.5
[M]+ 206.03221 135.9
[M]- 206.03331 135.9
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