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]+ 324.126416 173.5
[M+Na]+ 346.108358 178.7
[M-H]- 322.111864 175.4
[M+NH4]+ 341.152963 185.1
[M+K]+ 362.082298 173.1
[M+H-H2O]+ 306.116400 166.6
[M+HCOO]- 368.117341 182.4
[M+CH3COO]- 382.132991 200.6
[M+Na-2H]- 344.093806 172.2
[M]+ 323.11859142 171.1
[M]- 323.11968858 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