CID 46173872

S-(4-methylthiobutylthiohydroximoyl)-l-cysteine

Structural Information

Molecular Formula
C8H16N2O3S2
SMILES
CSCCC/C(=N/O)/SC[C@@H](C(=O)O)N
InChI
InChI=1S/C8H16N2O3S2/c1-14-4-2-3-7(10-13)15-5-6(9)8(11)12/h6,13H,2-5,9H2,1H3,(H,11,12)/b10-7-/t6-/m0/s1
InChIKey
RHJXZAWQBJGJJP-FQUWQITNSA-N
Compound name
(2R)-2-amino-3-[(Z)-N-hydroxy-C-(3-methylsulfanylpropyl)carbonimidoyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

252.06024 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06752 154.9
[M+Na]+ 275.04946 157.8
[M-H]- 251.05296 151.8
[M+NH4]+ 270.09406 170.1
[M+K]+ 291.02340 154.0
[M+H-H2O]+ 235.05750 147.9
[M+HCOO]- 297.05844 163.8
[M+CH3COO]- 311.07409 193.8
[M+Na-2H]- 273.03491 151.8
[M]+ 252.05969 155.5
[M]- 252.06079 155.5
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