CID 7364888

1-propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, monosodium salt

Structural Information

Molecular Formula
C9H13NO4S
SMILES
C1=CC=C(C=C1)NC[C@@H](CS(=O)(=O)O)O
InChI
InChI=1S/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,12,13,14)/t9-/m0/s1
InChIKey
CLEVULOKVPBHCU-VIFPVBQESA-N
Compound name
(2S)-3-anilino-2-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.05653 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06381 147.8
[M+Na]+ 254.04575 153.5
[M-H]- 230.04925 148.4
[M+NH4]+ 249.09035 164.0
[M+K]+ 270.01969 150.3
[M+H-H2O]+ 214.05379 141.8
[M+HCOO]- 276.05473 163.5
[M+CH3COO]- 290.07038 182.8
[M+Na-2H]- 252.03120 152.0
[M]+ 231.05598 148.3
[M]- 231.05708 148.3
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.