CID 5870038

623935-97-7

Structural Information

Molecular Formula
C19H13ClN4OS
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)/C=C\4/C(=O)N=C(S4)N
InChI
InChI=1S/C19H13ClN4OS/c20-14-8-6-12(7-9-14)17-13(10-16-18(25)22-19(21)26-16)11-24(23-17)15-4-2-1-3-5-15/h1-11H,(H2,21,22,25)/b16-10-
InChIKey
ICAQIZMNGLAWFW-YBEGLDIGSA-N
Compound name
(5Z)-2-amino-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 189.9
[M+Na]+ 403.03909 201.6
[M-H]- 379.04259 200.2
[M+NH4]+ 398.08369 202.6
[M+K]+ 419.01303 192.8
[M+H-H2O]+ 363.04713 180.9
[M+HCOO]- 425.04807 203.2
[M+CH3COO]- 439.06372 200.6
[M+Na-2H]- 401.02454 186.0
[M]+ 380.04932 192.5
[M]- 380.05042 192.5
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