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

literature stripe

Patent stripe

patents stripe