CID 6447763

100037-26-1

Structural Information

Molecular Formula
C19H13ClN4OS
SMILES
CC1=N/C(=C\C2=CC(=CC=C2)Cl)/C(=O)N1C3=NN=C(S3)C4=CC=CC=C4
InChI
InChI=1S/C19H13ClN4OS/c1-12-21-16(11-13-6-5-9-15(20)10-13)18(25)24(12)19-23-22-17(26-19)14-7-3-2-4-8-14/h2-11H,1H3/b16-11-
InChIKey
KIXYAUDYQBLUHA-WJDWOHSUSA-N
Compound name
(5Z)-5-[(3-chlorophenyl)methylidene]-2-methyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.04987 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.05715 190.0
[M+Na]+ 403.03909 202.5
[M-H]- 379.04259 199.4
[M+NH4]+ 398.08369 201.8
[M+K]+ 419.01303 194.0
[M+H-H2O]+ 363.04713 180.2
[M+HCOO]- 425.04807 201.4
[M+CH3COO]- 439.06372 200.7
[M+Na-2H]- 401.02454 185.6
[M]+ 380.04932 194.3
[M]- 380.05042 194.3
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

No patent data available for this compound.