CID 405990

Nsc723843

Structural Information

Molecular Formula
C18H17ClN2O3S
SMILES
C1=CC=C(C=C1)CC(=O)SC2=C(C=CC(=C2)Cl)C(=O)NCCC(=O)N
InChI
InChI=1S/C18H17ClN2O3S/c19-13-6-7-14(18(24)21-9-8-16(20)22)15(11-13)25-17(23)10-12-4-2-1-3-5-12/h1-7,11H,8-10H2,(H2,20,22)(H,21,24)
InChIKey
GFBFQYYLERUHLM-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]-5-chlorophenyl] 2-phenylethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

376.06485 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07213 186.0
[M+Na]+ 399.05407 191.4
[M-H]- 375.05757 191.8
[M+NH4]+ 394.09867 198.1
[M+K]+ 415.02801 185.1
[M+H-H2O]+ 359.06211 178.6
[M+HCOO]- 421.06305 198.9
[M+CH3COO]- 435.07870 218.0
[M+Na-2H]- 397.03952 184.4
[M]+ 376.06430 189.5
[M]- 376.06540 189.5
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