CID 504514

Chembl349215

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
C1CCC(C1)NC(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N
InChI
InChI=1S/C16H21N3O3S/c17-14(20)9-10-18-15(21)12-7-3-4-8-13(12)23-16(22)19-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,17,20)(H,18,21)(H,19,22)
InChIKey
ZFUTZZDTLVXLBZ-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-cyclopentylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

335.13037 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13765 179.1
[M+Na]+ 358.11959 180.8
[M-H]- 334.12309 184.0
[M+NH4]+ 353.16419 193.0
[M+K]+ 374.09353 177.3
[M+H-H2O]+ 318.12763 171.0
[M+HCOO]- 380.12857 195.9
[M+CH3COO]- 394.14422 212.5
[M+Na-2H]- 356.10504 176.1
[M]+ 335.12982 176.4
[M]- 335.13092 176.4
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