CID 379026

Nsc662788

Structural Information

Molecular Formula
C16H18O3S
SMILES
C=C=C(CC1CCCCC1=O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H18O3S/c1-2-14(12-13-8-6-7-11-16(13)17)20(18,19)15-9-4-3-5-10-15/h3-5,9-10,13H,1,6-8,11-12H2
InChIKey
SYHFPVJPQMKXCX-UHFFFAOYSA-N
Compound name
2-[2-(benzenesulfonyl)buta-2,3-dienyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.09766 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10494 165.7
[M+Na]+ 313.08688 170.8
[M-H]- 289.09038 171.4
[M+NH4]+ 308.13148 181.1
[M+K]+ 329.06082 165.8
[M+H-H2O]+ 273.09492 158.9
[M+HCOO]- 335.09586 179.1
[M+CH3COO]- 349.11151 196.6
[M+Na-2H]- 311.07233 166.2
[M]+ 290.09711 163.6
[M]- 290.09821 163.6
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.