CID 15955508

Schembl6815929

Structural Information

Molecular Formula
C22H18ClFN4O2S
SMILES
CC(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C22H18ClFN4O2S/c1-13(29)25-20-11-10-16(12-18(20)23)28-22(31)27-15-8-6-14(7-9-15)26-21(30)17-4-2-3-5-19(17)24/h2-12H,1H3,(H,25,29)(H,26,30)(H2,27,28,31)
InChIKey
BWMXZVNBPVXTID-UHFFFAOYSA-N
Compound name
N-[4-[(4-acetamido-3-chlorophenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

456.0823 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.08958 204.9
[M+Na]+ 479.07152 210.0
[M-H]- 455.07502 212.9
[M+NH4]+ 474.11612 213.3
[M+K]+ 495.04546 202.4
[M+H-H2O]+ 439.07956 195.1
[M+HCOO]- 501.08050 219.0
[M+CH3COO]- 515.09615 238.6
[M+Na-2H]- 477.05697 204.6
[M]+ 456.08175 205.5
[M]- 456.08285 205.5
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