CID 9805423

Schembl6814679

Structural Information

Molecular Formula
C23H21BrFN3OS
SMILES
CC1=C(C=CC(=C1)NC(=S)NC(C)C2=CC=C(C=C2)Br)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C23H21BrFN3OS/c1-14-13-18(27-23(30)26-15(2)16-7-9-17(24)10-8-16)11-12-21(14)28-22(29)19-5-3-4-6-20(19)25/h3-13,15H,1-2H3,(H,28,29)(H2,26,27,30)
InChIKey
IXGBWHVCTCVPOU-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]-2-methylphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

485.05728 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.06456 199.8
[M+Na]+ 508.04650 206.9
[M-H]- 484.05000 209.5
[M+NH4]+ 503.09110 210.5
[M+K]+ 524.02044 191.9
[M+H-H2O]+ 468.05454 194.8
[M+HCOO]- 530.05548 214.2
[M+CH3COO]- 544.07113 238.2
[M+Na-2H]- 506.03195 199.8
[M]+ 485.05673 216.4
[M]- 485.05783 216.4
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