CID 9845862

Schembl7080554

Structural Information

Molecular Formula
C18H15ClFN5OS2
SMILES
CC(C1=CC(=C(C=C1)Cl)F)NC(=S)NC2=CN=C(C=C2)NC(=O)C3=CSC=N3
InChI
InChI=1S/C18H15ClFN5OS2/c1-10(11-2-4-13(19)14(20)6-11)23-18(27)24-12-3-5-16(21-7-12)25-17(26)15-8-28-9-22-15/h2-10H,1H3,(H,21,25,26)(H2,23,24,27)
InChIKey
ILUXEZIWJLVXNK-UHFFFAOYSA-N
Compound name
N-[5-[1-(4-chloro-3-fluorophenyl)ethylcarbamothioylamino]pyridin-2-yl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

435.03906 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.04634 192.7
[M+Na]+ 458.02828 199.9
[M-H]- 434.03178 198.8
[M+NH4]+ 453.07288 202.2
[M+K]+ 474.00222 191.3
[M+H-H2O]+ 418.03632 184.0
[M+HCOO]- 480.03726 199.9
[M+CH3COO]- 494.05291 200.7
[M+Na-2H]- 456.01373 191.6
[M]+ 435.03851 194.4
[M]- 435.03961 194.4
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