CID 256099

6-nitro-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula
C9H6N2O4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC=C2C(=O)O
InChI
InChI=1S/C9H6N2O4/c12-9(13)7-4-10-8-3-5(11(14)15)1-2-6(7)8/h1-4,10H,(H,12,13)
InChIKey
MWFVAHOPRCFNCA-UHFFFAOYSA-N
Compound name
6-nitro-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

206.03276 Da
Monoisotopic Mass

1.8
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

No literature data available for this compound.

Patent stripe

patents stripe