CID 5459802

L-dopachrome

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O
InChI
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1
InChIKey
VJNCICVKUHKIIV-LURJTMIESA-N
Compound name
(2S)-5,6-dioxo-2,3-dihydro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

303
Patents

193.0375 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044776 136.9
[M+Na]+ 216.026718 145.8
[M-H]- 192.030224 137.8
[M+NH4]+ 211.071323 156.6
[M+K]+ 232.000658 142.6
[M+H-H2O]+ 176.034760 131.8
[M+HCOO]- 238.035701 155.2
[M+CH3COO]- 252.051351 177.2
[M+Na-2H]- 214.012166 139.8
[M]+ 193.03695142 134.5
[M]- 193.03804858 134.5
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