CID 351291

5-nitroindole-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

463
Patents

206.03276 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.040036 137.3
[M+Na]+ 229.021978 146.1
[M-H]- 205.025484 139.1
[M+NH4]+ 224.066583 155.6
[M+K]+ 244.995918 138.9
[M+H-H2O]+ 189.030020 136.2
[M+HCOO]- 251.030961 160.4
[M+CH3COO]- 265.046611 173.2
[M+Na-2H]- 227.007426 145.5
[M]+ 206.03221142 135.9
[M]- 206.03330858 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