CID 165884383

Tert-butyl2-{5-chloro-3-iodo-1h-pyrrolo[2,3-c]pyridin-1-yl}acetate

Structural Information

Molecular Formula
C13H14ClIN2O2
SMILES
CC(C)(C)OC(=O)CN1C=C(C2=CC(=NC=C21)Cl)I
InChI
InChI=1S/C13H14ClIN2O2/c1-13(2,3)19-12(18)7-17-6-9(15)8-4-11(14)16-5-10(8)17/h4-6H,7H2,1-3H3
InChIKey
XWUPLIDRDMEIRB-UHFFFAOYSA-N
Compound name
tert-butyl 2-(5-chloro-3-iodopyrrolo[2,3-c]pyridin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.97885 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.98613 166.1
[M+Na]+ 414.96807 170.6
[M-H]- 390.97157 162.0
[M+NH4]+ 410.01267 179.1
[M+K]+ 430.94201 172.0
[M+H-H2O]+ 374.97611 156.4
[M+HCOO]- 436.97705 177.3
[M+CH3COO]- 450.99270 206.3
[M+Na-2H]- 412.95352 159.1
[M]+ 391.97830 170.6
[M]- 391.97940 170.6
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.