CID 516557

Schembl5967614

Structural Information

Molecular Formula
C14H18N2O3S2
SMILES
CC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C1=CC=CC=C1
InChI
InChI=1S/C14H18N2O3S2/c1-10(17)16-12(9-20)13(18)15-7-8-21-14(19)11-5-3-2-4-6-11/h2-6,12,20H,7-9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKey
LMBKZDQZHVBLMI-LBPRGKRZSA-N
Compound name
S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

326.0759 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08318 174.6
[M+Na]+ 349.06512 177.2
[M-H]- 325.06862 176.4
[M+NH4]+ 344.10972 187.7
[M+K]+ 365.03906 172.7
[M+H-H2O]+ 309.07316 166.6
[M+HCOO]- 371.07410 184.9
[M+CH3COO]- 385.08975 209.3
[M+Na-2H]- 347.05057 172.5
[M]+ 326.07535 176.8
[M]- 326.07645 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.