CID 6478801

Schembl7482438

Structural Information

Molecular Formula
C18H14ClFN4OS
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)NC2=NN=C(S2)NCC3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C18H14ClFN4OS/c19-15-4-2-1-3-13(15)7-10-16(25)22-18-24-23-17(26-18)21-11-12-5-8-14(20)9-6-12/h1-10H,11H2,(H,21,23)(H,22,24,25)/b10-7+
InChIKey
JRPFAYXARISWCL-JXMROGBWSA-N
Compound name
(E)-3-(2-chlorophenyl)-N-[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

388.0561 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06338 186.8
[M+Na]+ 411.04532 195.4
[M-H]- 387.04882 193.1
[M+NH4]+ 406.08992 198.2
[M+K]+ 427.01926 186.8
[M+H-H2O]+ 371.05336 176.7
[M+HCOO]- 433.05430 200.4
[M+CH3COO]- 447.06995 196.3
[M+Na-2H]- 409.03077 186.9
[M]+ 388.05555 189.2
[M]- 388.05665 189.2
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