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

35
Patents

204.08987 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.097146 143.3
[M+Na]+ 227.079088 153.7
[M-H]- 203.082594 144.7
[M+NH4]+ 222.123693 162.4
[M+K]+ 243.053028 150.3
[M+H-H2O]+ 187.087130 136.5
[M+HCOO]- 249.088071 164.9
[M+CH3COO]- 263.103721 182.9
[M+Na-2H]- 225.064536 148.9
[M]+ 204.08932142 146.4
[M]- 204.09041858 146.4
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