CID 3001616

(4e)-5-methyl-2-phenyl-4-[[4-(2-thioxo-3h-1,3,4-oxadiazol-5-yl)phenyl]hydrazono]pyrazol-3-one

Structural Information

Molecular Formula
C18H14N6O2S
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=CC=C(C=C3)C4=NNC(=S)O4
InChI
InChI=1S/C18H14N6O2S/c1-11-15(17(25)24(23-11)14-5-3-2-4-6-14)20-19-13-9-7-12(8-10-13)16-21-22-18(27)26-16/h2-10,23H,1H3,(H,22,27)
InChIKey
KOQNPJCVLSQDMY-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.0899 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09718 187.4
[M+Na]+ 401.07912 200.3
[M-H]- 377.08262 198.8
[M+NH4]+ 396.12372 196.7
[M+K]+ 417.05306 193.1
[M+H-H2O]+ 361.08716 177.9
[M+HCOO]- 423.08810 208.2
[M+CH3COO]- 437.10375 198.9
[M+Na-2H]- 399.06457 188.4
[M]+ 378.08935 192.2
[M]- 378.09045 192.2
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.