CID 46737907

Tert-butyl 5-bromo-7-chloro-3-iodo-1h-pyrrolo[2,3-c]pyridine-1-carboxylate

Structural Information

Molecular Formula
C12H11BrClIN2O2
SMILES
CC(C)(C)OC(=O)N1C=C(C2=CC(=NC(=C21)Cl)Br)I
InChI
InChI=1S/C12H11BrClIN2O2/c1-12(2,3)19-11(18)17-5-7(15)6-4-8(13)16-10(14)9(6)17/h4-5H,1-3H3
InChIKey
BCJCEPFJUXGZQN-UHFFFAOYSA-N
Compound name
tert-butyl 5-bromo-7-chloro-3-iodopyrrolo[2,3-c]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.87372 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.88100 170.1
[M+Na]+ 478.86294 179.1
[M-H]- 454.86644 169.5
[M+NH4]+ 473.90754 184.8
[M+K]+ 494.83688 172.5
[M+H-H2O]+ 438.87098 166.9
[M+HCOO]- 500.87192 180.0
[M+CH3COO]- 514.88757 212.1
[M+Na-2H]- 476.84839 164.8
[M]+ 455.87317 191.7
[M]- 455.87427 191.7
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

No patent data available for this compound.