CID 155822116

(2r)-2-(3-aminopropanamido)-3-(methylsulfanyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C7H14N2O3S
SMILES
CSC[C@@H](C(=O)O)NC(=O)CCN
InChI
InChI=1S/C7H14N2O3S/c1-13-4-5(7(11)12)9-6(10)2-3-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey
NRQOITXKBZHBKT-YFKPBYRVSA-N
Compound name
(2R)-2-(3-aminopropanoylamino)-3-methylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.07251 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.07979 146.1
[M+Na]+ 229.06173 150.1
[M-H]- 205.06523 144.0
[M+NH4]+ 224.10633 163.4
[M+K]+ 245.03567 148.5
[M+H-H2O]+ 189.06977 139.9
[M+HCOO]- 251.07071 161.7
[M+CH3COO]- 265.08636 186.8
[M+Na-2H]- 227.04718 144.9
[M]+ 206.07196 145.9
[M]- 206.07306 145.9
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.