CID 139594338

Ns00000928

Structural Information

Molecular Formula
C15H23NO5S
SMILES
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OS(=O)(=O)O)O
InChI
InChI=1S/C15H23NO5S/c1-16(2)11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)21-22(18,19)20/h5,7-8,10,13,17H,3-4,6,9,11H2,1-2H3,(H,18,19,20)
InChIKey
BIRFTQSHSOIISL-UHFFFAOYSA-N
Compound name
[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1297 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.136976 172.7
[M+Na]+ 352.118918 177.0
[M-H]- 328.122424 177.1
[M+NH4]+ 347.163523 187.5
[M+K]+ 368.092858 174.9
[M+H-H2O]+ 312.126960 166.4
[M+HCOO]- 374.127901 185.5
[M+CH3COO]- 388.143551 204.4
[M+Na-2H]- 350.104366 175.5
[M]+ 329.12915142 173.5
[M]- 329.13024858 173.5
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.