CID 21157

2-amino-4-(s-butylsulfonimidoyl)butanoic acid

Structural Information

Molecular Formula
C8H18N2O3S
SMILES
CCCCS(=N)(=O)CCC(C(=O)O)N
InChI
InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)
InChIKey
KJQFBVYMGADDTQ-UHFFFAOYSA-N
Compound name
2-amino-4-(butylsulfonimidoyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2647
References

17615
Patents

222.10382 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.111096 149.7
[M+Na]+ 245.093038 154.0
[M-H]- 221.096544 147.5
[M+NH4]+ 240.137643 166.5
[M+K]+ 261.066978 151.5
[M+H-H2O]+ 205.101080 143.9
[M+HCOO]- 267.102021 164.6
[M+CH3COO]- 281.117671 189.2
[M+Na-2H]- 243.078486 150.0
[M]+ 222.10327142 149.4
[M]- 222.10436858 149.4
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.