CID 24229228

887115-53-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

383.94296 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.950236 164.4
[M+Na]+ 406.932178 169.5
[M-H]- 382.935684 163.5
[M+NH4]+ 401.976783 176.7
[M+K]+ 422.906118 170.3
[M+H-H2O]+ 366.940220 153.7
[M+HCOO]- 428.941161 177.8
[M+CH3COO]- 442.956811 173.2
[M+Na-2H]- 404.917626 159.0
[M]+ 383.94241142 166.4
[M]- 383.94350858 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

literature stripe

Patent stripe

patents stripe