CID 67218699

7546-52-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CC1=C(C2=C(N1)N=CC=C2)CC(=O)OC

InChI

InChI=1S/C11H12N2O2/c1-7-9(6-10(14)15-2)8-4-3-5-12-11(8)13-7/h3-5H,6H2,1-2H3,(H,12,13)

InChIKey

YNBGGUBQXVTLST-UHFFFAOYSA-N

Compound name

methyl 2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 204.08987 Da
Monoisotopic Mass: 1.5
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]+	205.09715	143.6
[M+Na]+	227.07909	156.5
[M+NH4]+	222.12369	151.0
[M+K]+	243.05303	152.5
[M-H]-	203.08259	143.8
[M+Na-2H]-	225.06454	148.9
[M]+	204.08932	145.3
[M]-	204.09042	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe