CID 406366

Nsc724427

Structural Information

Molecular Formula
C17H14Cl2N2O3S
SMILES
C1=CC=C(C(=C1)C(=O)NCCC(=O)N)SC(=O)C2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C17H14Cl2N2O3S/c18-11-5-3-6-12(19)15(11)17(24)25-13-7-2-1-4-10(13)16(23)21-9-8-14(20)22/h1-7H,8-9H2,(H2,20,22)(H,21,23)
InChIKey
JPJNSLUZYVSCBH-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2,6-dichlorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

396.01022 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.01750 185.8
[M+Na]+ 418.99944 192.8
[M-H]- 395.00294 191.7
[M+NH4]+ 414.04404 198.0
[M+K]+ 434.97338 185.8
[M+H-H2O]+ 379.00748 180.1
[M+HCOO]- 441.00842 194.2
[M+CH3COO]- 455.02407 220.3
[M+Na-2H]- 416.98489 183.7
[M]+ 396.00967 190.9
[M]- 396.01077 190.9
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