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 173.0
[M+Na]+ 338.13964 177.9
[M-H]- 314.14314 174.8
[M+NH4]+ 333.18424 187.1
[M+K]+ 354.11358 175.0
[M+H-H2O]+ 298.14768 166.3
[M+HCOO]- 360.14862 187.2
[M+CH3COO]- 374.16427 206.5
[M+Na-2H]- 336.12509 172.5
[M]+ 315.14987 177.8
[M]- 315.15097 177.8
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.