CID 13817366

(2r)-2-amino-3-(butylsulfanyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C7H15NO2S
SMILES
CCCCSC[C@@H](C(=O)O)N
InChI
InChI=1S/C7H15NO2S/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
InChIKey
FFGXHYXBEDRCNM-LURJTMIESA-N
Compound name
(2R)-2-amino-3-butylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

49
Patents

177.08235 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.089626 140.2
[M+Na]+ 200.071568 145.2
[M-H]- 176.075074 138.2
[M+NH4]+ 195.116173 159.3
[M+K]+ 216.045508 143.3
[M+H-H2O]+ 160.079610 134.7
[M+HCOO]- 222.080551 155.4
[M+CH3COO]- 236.096201 180.3
[M+Na-2H]- 198.057016 139.6
[M]+ 177.08180142 140.9
[M]- 177.08289858 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe