CID 169136

Areskap 100

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

306.0926 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09988 168.4
[M+Na]+ 329.08182 176.5
[M-H]- 305.08532 173.0
[M+NH4]+ 324.12642 182.7
[M+K]+ 345.05576 171.1
[M+H-H2O]+ 289.08986 161.7
[M+HCOO]- 351.09080 183.6
[M+CH3COO]- 365.10645 197.4
[M+Na-2H]- 327.06727 170.7
[M]+ 306.09205 171.7
[M]- 306.09315 171.7
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.