CID 439549

(2s)-5,6-dioxo-2,4-dihydro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1C2=C[C@H](NC2=CC(=O)C1=O)C(=O)O
InChI
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1,3,6,10H,2H2,(H,13,14)/t6-/m0/s1
InChIKey
CKZOQLKEDKSKJR-LURJTMIESA-N
Compound name
(2S)-5,6-dioxo-2,4-dihydro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.0375 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04478 136.9
[M+Na]+ 216.02672 145.8
[M-H]- 192.03022 137.8
[M+NH4]+ 211.07132 156.6
[M+K]+ 232.00066 142.6
[M+H-H2O]+ 176.03476 131.8
[M+HCOO]- 238.03570 155.2
[M+CH3COO]- 252.05135 177.2
[M+Na-2H]- 214.01217 139.8
[M]+ 193.03695 134.5
[M]- 193.03805 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.