CID 90148005

1607438-83-4

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

CC1=NC2=C(C1(C)C)C=C(C=N2)C(=O)OC

InChI

InChI=1S/C12H14N2O2/c1-7-12(2,3)9-5-8(11(15)16-4)6-13-10(9)14-7/h5-6H,1-4H3

InChIKey

RPDZEMLVGSJIBE-UHFFFAOYSA-N

Compound name

methyl 2,3,3-trimethylpyrrolo[2,3-b]pyridine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 218.10553 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]+	219.112806	146.6
[M+Na]+	241.094748	157.9
[M-H]-	217.098254	149.7
[M+NH4]+	236.139353	168.1
[M+K]+	257.068688	155.6
[M+H-H2O]+	201.102790	140.4
[M+HCOO]-	263.103731	168.0
[M+CH3COO]-	277.119381	189.5
[M+Na-2H]-	239.080196	151.8
[M]+	218.10498142	151.2
[M]-	218.10607858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe