CID 57590497

954215-12-4

Structural Information

Molecular Formula

C₁₀H₇BrN₂O₄

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)O)Br

InChI

InChI=1S/C10H7BrN2O4/c1-17-5-3-13-9(11)7-6(5)4(2-12-7)8(14)10(15)16/h2-3,12H,1H3,(H,15,16)

InChIKey

ZLOZWSOAGQHATP-UHFFFAOYSA-N

Compound name

2-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 297.95892 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.96620	157.5
[M+Na]+	320.94814	159.5
[M+NH4]+	315.99274	159.5
[M+K]+	336.92208	163.3
[M-H]-	296.95164	154.6
[M+Na-2H]-	318.93359	157.5
[M]+	297.95837	155.4
[M]-	297.95947	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe