CID 6455754

(hydroxy-sec-amylbenzyl)methyltaurine, monosodium salt

Structural Information

Molecular Formula
C15H25NO4S
SMILES
CCCC(C)C1=C(C=CC=C1O)CN(C)CCS(=O)(=O)O
InChI
InChI=1S/C15H25NO4S/c1-4-6-12(2)15-13(7-5-8-14(15)17)11-16(3)9-10-21(18,19)20/h5,7-8,12,17H,4,6,9-11H2,1-3H3,(H,18,19,20)
InChIKey
CJYSIZQDMHFNPS-UHFFFAOYSA-N
Compound name
2-[(3-hydroxy-2-pentan-2-ylphenyl)methyl-methylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.15042 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15770 174.2
[M+Na]+ 338.13964 182.1
[M+NH4]+ 333.18424 179.3
[M+K]+ 354.11358 176.6
[M-H]- 314.14314 173.6
[M+Na-2H]- 336.12509 176.5
[M]+ 315.14987 175.3
[M]- 315.15097 175.3
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.