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]+	219.11281	146.6
[M+Na]+	241.09475	157.9
[M-H]-	217.09825	149.7
[M+NH4]+	236.13935	168.1
[M+K]+	257.06869	155.6
[M+H-H2O]+	201.10279	140.4
[M+HCOO]-	263.10373	168.0
[M+CH3COO]-	277.11938	189.5
[M+Na-2H]-	239.08020	151.8
[M]+	218.10498	151.2
[M]-	218.10608	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe