CID 40784

53478-36-7

Structural Information

Molecular Formula
C8H18N2O2S
SMILES
C(CCNCCS)CC(C(=O)O)N
InChI
InChI=1S/C8H18N2O2S/c9-7(8(11)12)3-1-2-4-10-5-6-13/h7,10,13H,1-6,9H2,(H,11,12)
InChIKey
LJDYFLVTQNVBIP-UHFFFAOYSA-N
Compound name
2-amino-6-(2-sulfanylethylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.1089 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.11618 147.7
[M+Na]+ 229.09812 151.2
[M-H]- 205.10162 145.3
[M+NH4]+ 224.14272 165.1
[M+K]+ 245.07206 149.0
[M+H-H2O]+ 189.10616 141.3
[M+HCOO]- 251.10710 163.5
[M+CH3COO]- 265.12275 188.4
[M+Na-2H]- 227.08357 147.0
[M]+ 206.10835 147.8
[M]- 206.10945 147.8
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.