CID 9800012

Schembl6819695

Structural Information

Molecular Formula
C20H17FN4OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCC3=CN=CC=C3)F
InChI
InChI=1S/C20H17FN4OS/c21-18-6-2-1-5-17(18)19(26)24-15-7-9-16(10-8-15)25-20(27)23-13-14-4-3-11-22-12-14/h1-12H,13H2,(H,24,26)(H2,23,25,27)
InChIKey
JETZYHJPWPNFLL-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

380.11072 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.11800 186.0
[M+Na]+ 403.09994 191.0
[M-H]- 379.10344 192.5
[M+NH4]+ 398.14454 195.3
[M+K]+ 419.07388 183.6
[M+H-H2O]+ 363.10798 174.8
[M+HCOO]- 425.10892 203.8
[M+CH3COO]- 439.12457 194.4
[M+Na-2H]- 401.08539 189.0
[M]+ 380.11017 183.6
[M]- 380.11127 183.6
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