CID 15955438

Schembl6819319

Structural Information

Molecular Formula
C22H19ClN4O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3)Cl
InChI
InChI=1S/C22H19ClN4O2S/c1-14(28)24-16-7-9-17(10-8-16)25-22(30)26-18-11-12-20(19(23)13-18)27-21(29)15-5-3-2-4-6-15/h2-13H,1H3,(H,24,28)(H,27,29)(H2,25,26,30)
InChIKey
ZSSNYHICZDIZED-UHFFFAOYSA-N
Compound name
N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

438.09174 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.09902 202.1
[M+Na]+ 461.08096 206.4
[M-H]- 437.08446 211.2
[M+NH4]+ 456.12556 211.1
[M+K]+ 477.05490 199.1
[M+H-H2O]+ 421.08900 193.1
[M+HCOO]- 483.08994 217.3
[M+CH3COO]- 497.10559 234.7
[M+Na-2H]- 459.06641 203.1
[M]+ 438.09119 203.2
[M]- 438.09229 203.2
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