CID 22253789

2-amino-3-[(3-aminopropyl)sulfanyl]propanoic acid dihydrochloride

Structural Information

Molecular Formula
C6H14N2O2S
SMILES
C(CN)CSCC(C(=O)O)N
InChI
InChI=1S/C6H14N2O2S/c7-2-1-3-11-4-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)
InChIKey
KLGFHUHSBPGOAU-UHFFFAOYSA-N
Compound name
2-amino-3-(3-aminopropylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

178.0776 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08488 139.1
[M+Na]+ 201.06682 143.6
[M-H]- 177.07032 136.6
[M+NH4]+ 196.11142 157.4
[M+K]+ 217.04076 141.4
[M+H-H2O]+ 161.07486 133.1
[M+HCOO]- 223.07580 154.9
[M+CH3COO]- 237.09145 181.8
[M+Na-2H]- 199.05227 138.3
[M]+ 178.07705 137.5
[M]- 178.07815 137.5
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

patents stripe