CID 21912005

357263-59-3

Structural Information

Molecular Formula
C9H6N2O3
SMILES
C1=CC2=C(NC=C2C(=O)C(=O)O)N=C1
InChI
InChI=1S/C9H6N2O3/c12-7(9(13)14)6-4-11-8-5(6)2-1-3-10-8/h1-4H,(H,10,11)(H,13,14)
InChIKey
XKRQAICSWGTWRE-UHFFFAOYSA-N
Compound name
2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

190.03784 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.04512 136.4
[M+Na]+ 213.02706 146.0
[M-H]- 189.03056 136.5
[M+NH4]+ 208.07166 154.6
[M+K]+ 229.00100 142.7
[M+H-H2O]+ 173.03510 130.0
[M+HCOO]- 235.03604 156.4
[M+CH3COO]- 249.05169 176.1
[M+Na-2H]- 211.01251 142.2
[M]+ 190.03729 136.6
[M]- 190.03839 136.6
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