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]+ 179.084876 139.1
[M+Na]+ 201.066818 143.6
[M-H]- 177.070324 136.6
[M+NH4]+ 196.111423 157.4
[M+K]+ 217.040758 141.4
[M+H-H2O]+ 161.074860 133.1
[M+HCOO]- 223.075801 154.9
[M+CH3COO]- 237.091451 181.8
[M+Na-2H]- 199.052266 138.3
[M]+ 178.07705142 137.5
[M]- 178.07814858 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