CID 23529164

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

Structural Information

Molecular Formula
C12H13IN2O2
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1N=CC=C2)I
InChI
InChI=1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15/h4-7H,1-3H3
InChIKey
YNWXYUIDHAWPLF-UHFFFAOYSA-N
Compound name
tert-butyl 3-iodopyrrolo[2,3-b]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

344.00217 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.00945 157.5
[M+Na]+ 366.99139 160.9
[M-H]- 342.99489 153.4
[M+NH4]+ 362.03599 171.3
[M+K]+ 382.96533 164.3
[M+H-H2O]+ 326.99943 147.4
[M+HCOO]- 389.00037 173.4
[M+CH3COO]- 403.01602 198.3
[M+Na-2H]- 364.97684 151.9
[M]+ 344.00162 159.4
[M]- 344.00272 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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