CID 53412681

1190313-55-3

Structural Information

Molecular Formula
C10H8N2O3
SMILES
CC1=C2C(=CNC2=NC=C1C(=O)O)C=O
InChI
InChI=1S/C10H8N2O3/c1-5-7(10(14)15)3-12-9-8(5)6(4-13)2-11-9/h2-4H,1H3,(H,11,12)(H,14,15)
InChIKey
HGLDDCHTXUAXIS-UHFFFAOYSA-N
Compound name
3-formyl-4-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

204.0535 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06078 140.6
[M+Na]+ 227.04272 152.0
[M-H]- 203.04622 141.2
[M+NH4]+ 222.08732 159.0
[M+K]+ 243.01666 147.9
[M+H-H2O]+ 187.05076 134.5
[M+HCOO]- 249.05170 161.3
[M+CH3COO]- 263.06735 180.6
[M+Na-2H]- 225.02817 145.7
[M]+ 204.05295 142.7
[M]- 204.05405 142.7
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

patents stripe