CID 154578277

2172460-15-8

Structural Information

Molecular Formula
C15H12INO3S
SMILES
COC1=CC=CC2=C1N(C=C2I)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H12INO3S/c1-20-14-9-5-8-12-13(16)10-17(15(12)14)21(18,19)11-6-3-2-4-7-11/h2-10H,1H3
InChIKey
BNEQTVPGCORKRA-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-3-iodo-7-methoxyindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.95825 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.96553 175.1
[M+Na]+ 435.94747 179.8
[M-H]- 411.95097 175.4
[M+NH4]+ 430.99207 187.6
[M+K]+ 451.92141 180.9
[M+H-H2O]+ 395.95551 164.7
[M+HCOO]- 457.95645 189.1
[M+CH3COO]- 471.97210 207.3
[M+Na-2H]- 433.93292 168.1
[M]+ 412.95770 178.9
[M]- 412.95880 178.9
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.