CID 355545

Nsc609408

Structural Information

Molecular Formula
C19H21IO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OI(C#CC(C)(C)C)C2=CC=CC=C2
InChI
InChI=1S/C19H21IO3S/c1-16-10-12-18(13-11-16)24(21,22)23-20(15-14-19(2,3)4)17-8-6-5-7-9-17/h5-13H,1-4H3
InChIKey
KPLKITPIMOGZPY-UHFFFAOYSA-N
Compound name
[3,3-dimethylbut-1-ynyl(phenyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.0256 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.03288 206.0
[M+Na]+ 479.01482 208.5
[M-H]- 455.01832 203.9
[M+NH4]+ 474.05942 213.6
[M+K]+ 494.98876 207.7
[M+H-H2O]+ 439.02286 189.7
[M+HCOO]- 501.02380 210.8
[M+CH3COO]- 515.03945 219.3
[M+Na-2H]- 477.00027 195.1
[M]+ 456.02505 201.3
[M]- 456.02615 201.3
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

No patent data available for this compound.