CID 88936412

Schembl12593455

Structural Information

Molecular Formula
C16H21NO4S
SMILES
C=CC(=C)CS(=O)(=O)N1CCC(CC1)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C16H21NO4S/c1-3-12(2)11-22(20,21)17-8-6-13(7-9-17)15-5-4-14(18)10-16(15)19/h3-5,10,13,18-19H,1-2,6-9,11H2
InChIKey
JCJFASCAOSDZDC-UHFFFAOYSA-N
Compound name
4-[1-(2-methylidenebut-3-enylsulfonyl)piperidin-4-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

323.11914 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12642 173.5
[M+Na]+ 346.10836 178.7
[M-H]- 322.11186 175.4
[M+NH4]+ 341.15296 185.1
[M+K]+ 362.08230 173.1
[M+H-H2O]+ 306.11640 166.6
[M+HCOO]- 368.11734 182.4
[M+CH3COO]- 382.13299 200.6
[M+Na-2H]- 344.09381 172.2
[M]+ 323.11859 171.1
[M]- 323.11969 171.1
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