CID 389736

Nsc686327

Structural Information

Molecular Formula
C11H17IO4S
SMILES
CCCCI(O)OS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C11H17IO4S/c1-3-4-9-12(13)16-17(14,15)11-7-5-10(2)6-8-11/h5-8,13H,3-4,9H2,1-2H3
InChIKey
CQVYBUCVJMJWJF-UHFFFAOYSA-N
Compound name
[butyl(hydroxy)-lambda3-iodanyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.98923 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.99651 172.6
[M+Na]+ 394.97845 172.3
[M-H]- 370.98195 167.7
[M+NH4]+ 390.02305 184.0
[M+K]+ 410.95239 175.3
[M+H-H2O]+ 354.98649 162.7
[M+HCOO]- 416.98743 183.1
[M+CH3COO]- 431.00308 198.3
[M+Na-2H]- 392.96390 162.2
[M]+ 371.98868 174.0
[M]- 371.98978 174.0
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.