CID 165662687

En300-37419233

Structural Information

Molecular Formula
C11H9ClN2O3
SMILES
COC(=O)CN1C=C(C2=C1N=C(C=C2)Cl)C=O
InChI
InChI=1S/C11H9ClN2O3/c1-17-10(16)5-14-4-7(6-15)8-2-3-9(12)13-11(8)14/h2-4,6H,5H2,1H3
InChIKey
WQOPMYJQYDMYFO-UHFFFAOYSA-N
Compound name
methyl 2-(6-chloro-3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.03017 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.03745 150.3
[M+Na]+ 275.01939 162.8
[M-H]- 251.02289 153.2
[M+NH4]+ 270.06399 169.0
[M+K]+ 290.99333 158.5
[M+H-H2O]+ 235.02743 143.8
[M+HCOO]- 297.02837 169.0
[M+CH3COO]- 311.04402 191.7
[M+Na-2H]- 273.00484 155.2
[M]+ 252.02962 158.2
[M]- 252.03072 158.2
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.