CID 15955505

Schembl6811946

Structural Information

Molecular Formula
C24H23ClFN3OS2
SMILES
CCCCSC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C24H23ClFN3OS2/c1-2-3-14-32-22-13-12-18(15-20(22)25)29-24(31)28-17-10-8-16(9-11-17)27-23(30)19-6-4-5-7-21(19)26/h4-13,15H,2-3,14H2,1H3,(H,27,30)(H2,28,29,31)
InChIKey
NXZYRFJUGVKZPP-UHFFFAOYSA-N
Compound name
N-[4-[(4-butylsulfanyl-3-chlorophenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

487.09552 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.10280 208.5
[M+Na]+ 510.08474 213.7
[M-H]- 486.08824 215.3
[M+NH4]+ 505.12934 216.5
[M+K]+ 526.05868 203.2
[M+H-H2O]+ 470.09278 199.0
[M+HCOO]- 532.09372 216.1
[M+CH3COO]- 546.10937 240.7
[M+Na-2H]- 508.07019 207.1
[M]+ 487.09497 211.0
[M]- 487.09607 211.0
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