CID 11647168

Chembl2024192

Structural Information

Molecular Formula
C21H18FN5OS
SMILES
C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C21H18FN5OS/c1-14(26-27-20(28)16-10-12-23-13-11-16)15-2-6-18(7-3-15)24-21(29)25-19-8-4-17(22)5-9-19/h2-13H,1H3,(H,27,28)(H2,24,25,29)/b26-14+
InChIKey
FWNTVIZBRXDQPN-VULFUBBASA-N
Compound name
N-[(E)-1-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]ethylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

407.1216 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12888 193.7
[M+Na]+ 430.11082 197.7
[M-H]- 406.11432 201.4
[M+NH4]+ 425.15542 202.1
[M+K]+ 446.08476 191.1
[M+H-H2O]+ 390.11886 181.8
[M+HCOO]- 452.11980 212.7
[M+CH3COO]- 466.13545 232.3
[M+Na-2H]- 428.09627 196.3
[M]+ 407.12105 191.4
[M]- 407.12215 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.