CID 3000572

N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide

Structural Information

Molecular Formula
C21H18N4O2S
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NNC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H18N4O2S/c26-19(15-7-3-1-4-8-15)22-18-13-11-16(12-14-18)20(27)24-25-21(28)23-17-9-5-2-6-10-17/h1-14H,(H,22,26)(H,24,27)(H2,23,25,28)
InChIKey
QCXIVDLXRQUQKH-UHFFFAOYSA-N
Compound name
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.11505 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12233 189.6
[M+Na]+ 413.10427 192.1
[M-H]- 389.10777 198.2
[M+NH4]+ 408.14887 199.0
[M+K]+ 429.07821 186.2
[M+H-H2O]+ 373.11231 179.5
[M+HCOO]- 435.11325 209.6
[M+CH3COO]- 449.12890 225.3
[M+Na-2H]- 411.08972 193.0
[M]+ 390.11450 186.8
[M]- 390.11560 186.8
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.