CID 504521

Schembl12051371

Structural Information

Molecular Formula
C15H20ClN3O3S
SMILES
CC(C)(C)NC(=O)SC1=C(C=C(C=C1)Cl)C(=O)NCCC(=O)N
InChI
InChI=1S/C15H20ClN3O3S/c1-15(2,3)19-14(22)23-11-5-4-9(16)8-10(11)13(21)18-7-6-12(17)20/h4-5,8H,6-7H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)
InChIKey
WJABQFCCFOTGAP-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

357.0914 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09868 183.0
[M+Na]+ 380.08062 187.7
[M-H]- 356.08412 185.8
[M+NH4]+ 375.12522 196.1
[M+K]+ 396.05456 183.0
[M+H-H2O]+ 340.08866 176.9
[M+HCOO]- 402.08960 194.6
[M+CH3COO]- 416.10525 217.6
[M+Na-2H]- 378.06607 181.5
[M]+ 357.09085 186.1
[M]- 357.09195 186.1
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

patents stripe