CID 3000574

N-[4-[[(4-chlorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide

Structural Information

Molecular Formula
C21H17ClN4O2S
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NNC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H17ClN4O2S/c22-16-8-12-18(13-9-16)24-21(29)26-25-20(28)15-6-10-17(11-7-15)23-19(27)14-4-2-1-3-5-14/h1-13H,(H,23,27)(H,25,28)(H2,24,26,29)
InChIKey
MIEZBKCFZDFWLW-UHFFFAOYSA-N
Compound name
N-[4-[[(4-chlorophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.07608 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08336 197.2
[M+Na]+ 447.06530 201.2
[M-H]- 423.06880 206.2
[M+NH4]+ 442.10990 206.5
[M+K]+ 463.03924 194.1
[M+H-H2O]+ 407.07334 188.3
[M+HCOO]- 469.07428 212.8
[M+CH3COO]- 483.08993 229.9
[M+Na-2H]- 445.05075 199.4
[M]+ 424.07553 197.5
[M]- 424.07663 197.5
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

No patent data available for this compound.