CID 57518058

(2r)-2-amino-3-{[(methylsulfanyl)methyl]sulfanyl}propanoic acid

Structural Information

Molecular Formula
C5H11NO2S2
SMILES
CSCSC[C@@H](C(=O)O)N
InChI
InChI=1S/C5H11NO2S2/c1-9-3-10-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKey
VHYPETWOECSQQP-BYPYZUCNSA-N
Compound name
(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

181.02312 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.030396 136.0
[M+Na]+ 204.012338 141.3
[M-H]- 180.015844 133.8
[M+NH4]+ 199.056943 154.7
[M+K]+ 219.986278 138.1
[M+H-H2O]+ 164.020380 130.3
[M+HCOO]- 226.021321 145.6
[M+CH3COO]- 240.036971 179.2
[M+Na-2H]- 201.997786 134.4
[M]+ 181.02257142 136.5
[M]- 181.02366858 136.5
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