CID 39834

50899-59-7

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1=CC=C2C(=C1)C(=O)C(=O)N2CO
InChI
InChI=1S/C9H7NO3/c11-5-10-7-4-2-1-3-6(7)8(12)9(10)13/h1-4,11H,5H2
InChIKey
MHGOPQDELUOKPE-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)indole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

383
Patents

177.04259 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 132.8
[M+Na]+ 200.03181 143.3
[M-H]- 176.03531 135.5
[M+NH4]+ 195.07641 154.2
[M+K]+ 216.00575 140.4
[M+H-H2O]+ 160.03985 127.4
[M+HCOO]- 222.04079 154.8
[M+CH3COO]- 236.05644 177.0
[M+Na-2H]- 198.01726 138.3
[M]+ 177.04204 133.6
[M]- 177.04314 133.6
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