CID 3000573

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

Structural Information

Molecular Formula
C21H17BrN4O2S
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NNC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C21H17BrN4O2S/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
GSCJGYDVPGAUDH-UHFFFAOYSA-N
Compound name
N-[4-[[(4-bromophenyl)carbamothioylamino]carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.02557 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.03285 190.6
[M+Na]+ 491.01479 196.1
[M-H]- 467.01829 201.1
[M+NH4]+ 486.05939 200.9
[M+K]+ 506.98873 181.9
[M+H-H2O]+ 451.02283 185.9
[M+HCOO]- 513.02377 207.9
[M+CH3COO]- 527.03942 233.2
[M+Na-2H]- 489.00024 194.6
[M]+ 468.02502 206.4
[M]- 468.02612 206.4
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.