CID 46185768

Schembl16116108

Structural Information

Molecular Formula
C9H8N2O4
SMILES
C1[C@H](NC2=C1C=CC(=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H8N2O4/c12-9(13)8-3-5-1-2-6(11(14)15)4-7(5)10-8/h1-2,4,8,10H,3H2,(H,12,13)/t8-/m0/s1
InChIKey
NFQWNEJEGYYGON-QMMMGPOBSA-N
Compound name
(2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

208.0484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05568 139.9
[M+Na]+ 231.03762 150.5
[M+NH4]+ 226.08222 146.7
[M+K]+ 247.01156 151.0
[M-H]- 207.04112 140.5
[M+Na-2H]- 229.02307 142.7
[M]+ 208.04785 141.0
[M]- 208.04895 141.0
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