CID 23243182

282734-63-8

Structural Information

Molecular Formula
C13H9IN2O2S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=C2N=CC=C3)I
InChI
InChI=1S/C13H9IN2O2S/c14-12-9-10-5-4-8-15-13(10)16(12)19(17,18)11-6-2-1-3-7-11/h1-9H
InChIKey
RWGDHZXCZZVWDC-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

383.94296 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.95024 164.4
[M+Na]+ 406.93218 169.5
[M-H]- 382.93568 163.5
[M+NH4]+ 401.97678 176.7
[M+K]+ 422.90612 170.3
[M+H-H2O]+ 366.94022 153.7
[M+HCOO]- 428.94116 177.8
[M+CH3COO]- 442.95681 173.2
[M+Na-2H]- 404.91763 159.0
[M]+ 383.94241 166.4
[M]- 383.94351 166.4
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.