CID 119392

399-82-6

Structural Information

Molecular Formula
C10H10N2O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C10H10N2O2S2/c11-6(9(13)14)5-15-10-12-7-3-1-2-4-8(7)16-10/h1-4,6H,5,11H2,(H,13,14)/t6-/m0/s1
InChIKey
KRBPTLCTECPKGY-LURJTMIESA-N
Compound name
(2R)-2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

23
Patents

254.01837 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.025646 150.8
[M+Na]+ 277.007588 159.8
[M-H]- 253.011094 152.5
[M+NH4]+ 272.052193 168.9
[M+K]+ 292.981528 154.7
[M+H-H2O]+ 237.015630 145.3
[M+HCOO]- 299.016571 162.4
[M+CH3COO]- 313.032221 190.4
[M+Na-2H]- 274.993036 151.9
[M]+ 254.01782142 153.8
[M]- 254.01891858 153.8
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