CID 72214601

1393563-36-4

Structural Information

Molecular Formula

C₁₂H₁₅ClN₂O₂

SMILES

CC(C)(C)OC(=O)N1CC2=C(C=CN=C2C1)Cl

InChI

InChI=1S/C12H15ClN2O2/c1-12(2,3)17-11(16)15-6-8-9(13)4-5-14-10(8)7-15/h4-5H,6-7H2,1-3H3

InChIKey

SVEYLIJMWPIFQK-UHFFFAOYSA-N

Compound name

tert-butyl 4-chloro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.0822 Da
Monoisotopic Mass: 1.8
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]+	255.089476	157.9
[M+Na]+	277.071418	167.5
[M-H]-	253.074924	160.0
[M+NH4]+	272.116023	176.5
[M+K]+	293.045358	163.8
[M+H-H2O]+	237.079460	151.7
[M+HCOO]-	299.080401	171.4
[M+CH3COO]-	313.096051	191.9
[M+Na-2H]-	275.056866	161.7
[M]+	254.08165142	161.5
[M]-	254.08274858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.