CID 516567

Schembl5967617

Structural Information

Molecular Formula
C16H20N2O4S2
SMILES
CC(=O)N[C@@H](CSC(=O)C)C(=O)NCCSC(=O)C1=CC=CC=C1
InChI
InChI=1S/C16H20N2O4S2/c1-11(19)18-14(10-24-12(2)20)15(21)17-8-9-23-16(22)13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3,(H,17,21)(H,18,19)/t14-/m0/s1
InChIKey
UDFUGRAOIMSECC-AWEZNQCLSA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-acetylsulfanylpropanoyl]amino]ethyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

368.08646 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09374 186.0
[M+Na]+ 391.07568 187.3
[M-H]- 367.07918 187.3
[M+NH4]+ 386.12028 197.1
[M+K]+ 407.04962 183.1
[M+H-H2O]+ 351.08372 177.6
[M+HCOO]- 413.08466 195.0
[M+CH3COO]- 427.10031 216.6
[M+Na-2H]- 389.06113 182.4
[M]+ 368.08591 188.9
[M]- 368.08701 188.9
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