CID 46185768

(2s)-6-nitro-2,3-dihydro-1h-indole-2-carboxylic acid

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]+ 209.055676 139.8
[M+Na]+ 231.037618 146.7
[M-H]- 207.041124 140.7
[M+NH4]+ 226.082223 157.8
[M+K]+ 247.011558 139.7
[M+H-H2O]+ 191.045660 138.7
[M+HCOO]- 253.046601 160.0
[M+CH3COO]- 267.062251 173.8
[M+Na-2H]- 229.023066 146.1
[M]+ 208.04785142 135.6
[M]- 208.04894858 135.6
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