CID 402929

Nsc717342

Structural Information

Molecular Formula
C13H16ClN3O3S
SMILES
C1=CC=C(C(=C1)C(=O)NCC(=O)N)SC(=O)NCCCCl
InChI
InChI=1S/C13H16ClN3O3S/c14-6-3-7-16-13(20)21-10-5-2-1-4-9(10)12(19)17-8-11(15)18/h1-2,4-5H,3,6-8H2,(H2,15,18)(H,16,20)(H,17,19)
InChIKey
HQZTUEQJDOBWJV-UHFFFAOYSA-N
Compound name
S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] N-(3-chloropropyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

329.0601 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06738 173.6
[M+Na]+ 352.04932 178.0
[M-H]- 328.05282 176.1
[M+NH4]+ 347.09392 187.3
[M+K]+ 368.02326 173.0
[M+H-H2O]+ 312.05736 167.0
[M+HCOO]- 374.05830 187.4
[M+CH3COO]- 388.07395 210.7
[M+Na-2H]- 350.03477 172.7
[M]+ 329.05955 176.2
[M]- 329.06065 176.2
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