CID 84038456

Tert-butyl 4-chloro-1h,2h,3h-pyrrolo[2,3-b]pyridine-1-carboxylate

Structural Information

Molecular Formula
C12H15ClN2O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C=CN=C21)Cl
InChI
InChI=1S/C12H15ClN2O2/c1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15/h4,6H,5,7H2,1-3H3
InChIKey
YLTRPTRRNKYFGY-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

254.0822 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe