CID 15955679

Schembl6811527

Structural Information

Molecular Formula
C23H21ClFN3O2S
SMILES
CCCOC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl
InChI
InChI=1S/C23H21ClFN3O2S/c1-2-13-30-21-12-11-17(14-19(21)24)28-23(31)27-16-9-7-15(8-10-16)26-22(29)18-5-3-4-6-20(18)25/h3-12,14H,2,13H2,1H3,(H,26,29)(H2,27,28,31)
InChIKey
LHZCIDIFZSXEES-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-propoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

457.1027 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.10998 206.0
[M+Na]+ 480.09192 211.6
[M-H]- 456.09542 213.8
[M+NH4]+ 475.13652 214.9
[M+K]+ 496.06586 203.5
[M+H-H2O]+ 440.09996 195.9
[M+HCOO]- 502.10090 219.7
[M+CH3COO]- 516.11655 236.5
[M+Na-2H]- 478.07737 205.4
[M]+ 457.10215 208.8
[M]- 457.10325 208.8
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