CID 10158989

Schembl6814684

Structural Information

Molecular Formula
C23H19FN4OS
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C23H19FN4OS/c1-15(17-5-7-19(24)8-6-17)26-23(30)28-21-11-9-20(10-12-21)27-22(29)18-4-2-3-16(13-18)14-25/h2-13,15H,1H3,(H,27,29)(H2,26,28,30)
InChIKey
KYENQJICITXEGJ-UHFFFAOYSA-N
Compound name
3-cyano-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

418.12637 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13365 211.6
[M+Na]+ 441.11559 218.1
[M-H]- 417.11909 217.1
[M+NH4]+ 436.16019 219.3
[M+K]+ 457.08953 210.0
[M+H-H2O]+ 401.12363 194.7
[M+HCOO]- 463.12457 224.4
[M+CH3COO]- 477.14022 238.7
[M+Na-2H]- 439.10104 209.3
[M]+ 418.12582 203.9
[M]- 418.12692 203.9
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