CID 406348

Nsc724409

Structural Information

Molecular Formula
C15H20N2O3S
SMILES
CC(C)(C)C(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N
InChI
InChI=1S/C15H20N2O3S/c1-15(2,3)14(20)21-11-7-5-4-6-10(11)13(19)17-9-8-12(16)18/h4-7H,8-9H2,1-3H3,(H2,16,18)(H,17,19)
InChIKey
JPZQWRUKCPFSFG-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

308.11948 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12676 173.4
[M+Na]+ 331.10870 177.5
[M-H]- 307.11220 175.9
[M+NH4]+ 326.15330 187.6
[M+K]+ 347.08264 174.4
[M+H-H2O]+ 291.11674 166.3
[M+HCOO]- 353.11768 188.5
[M+CH3COO]- 367.13333 208.1
[M+Na-2H]- 329.09415 172.3
[M]+ 308.11893 174.9
[M]- 308.12003 174.9
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