CID 207590

Aresket 300

Structural Information

Molecular Formula
C16H18O3S
SMILES
CCCCC1=C(C(=CC=C1)C2=CC=CC=C2)S(=O)(=O)O
InChI
InChI=1S/C16H18O3S/c1-2-3-8-14-11-7-12-15(16(14)20(17,18)19)13-9-5-4-6-10-13/h4-7,9-12H,2-3,8H2,1H3,(H,17,18,19)
InChIKey
YXTVRQQQRWVFBM-UHFFFAOYSA-N
Compound name
2-butyl-6-phenylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

284
Patents

290.09766 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10494 165.4
[M+Na]+ 313.08688 173.4
[M-H]- 289.09038 171.0
[M+NH4]+ 308.13148 180.9
[M+K]+ 329.06082 168.1
[M+H-H2O]+ 273.09492 158.5
[M+HCOO]- 335.09586 181.9
[M+CH3COO]- 349.11151 196.5
[M+Na-2H]- 311.07233 168.4
[M]+ 290.09711 168.7
[M]- 290.09821 168.7
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

patents stripe