CID 21157

5072-26-4

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
8
Annotation Hits

2645
References

18915
Patents

222.10382 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11110 149.7
[M+Na]+ 245.09304 154.0
[M-H]- 221.09654 147.5
[M+NH4]+ 240.13764 166.5
[M+K]+ 261.06698 151.5
[M+H-H2O]+ 205.10108 143.9
[M+HCOO]- 267.10202 164.6
[M+CH3COO]- 281.11767 189.2
[M+Na-2H]- 243.07849 150.0
[M]+ 222.10327 149.4
[M]- 222.10437 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

literature stripe

Patent stripe

patents stripe