CID 6337522

Einecs 269-604-1

Structural Information

Molecular Formula
C16H18O4S
SMILES
CCCCC1=C(C(=CC=C1)C2=CC=CC=C2)S(=O)(=O)OO
InChI
InChI=1S/C16H18O4S/c1-2-3-8-14-11-7-12-15(13-9-5-4-6-10-13)16(14)21(18,19)20-17/h4-7,9-12,17H,2-3,8H2,1H3
InChIKey
OHFYNHSCWLYDHY-UHFFFAOYSA-N
Compound name
2-butyl-6-phenylbenzenesulfonoperoxoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0926 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09988 168.9
[M+Na]+ 329.08182 176.6
[M-H]- 305.08532 174.5
[M+NH4]+ 324.12642 183.6
[M+K]+ 345.05576 172.0
[M+H-H2O]+ 289.08986 161.7
[M+HCOO]- 351.09080 185.6
[M+CH3COO]- 365.10645 198.6
[M+Na-2H]- 327.06727 172.1
[M]+ 306.09205 173.5
[M]- 306.09315 173.5
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.