CID 493422

Bdbm50115570

Structural Information

Molecular Formula
C12H9NO4
SMILES
C1=CC=C2C(=C1)C(=CN2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-4,6,13H,5H2,(H,16,17)
InChIKey
QMWPRMWDZJTARG-UHFFFAOYSA-N
Compound name
4-(1H-indol-3-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

231.05316 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06044 147.9
[M+Na]+ 254.04238 156.0
[M-H]- 230.04588 149.0
[M+NH4]+ 249.08698 165.5
[M+K]+ 270.01632 152.7
[M+H-H2O]+ 214.05042 141.9
[M+HCOO]- 276.05136 167.6
[M+CH3COO]- 290.06701 184.6
[M+Na-2H]- 252.02783 151.0
[M]+ 231.05261 148.8
[M]- 231.05371 148.8
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