CID 3038279

4-(((p-phenylthio)phenacylidene)amino)antipyrine

Structural Information

Molecular Formula
C25H21N3O2S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4
InChI
InChI=1S/C25H21N3O2S/c1-18-24(25(30)28(27(18)2)20-9-5-3-6-10-20)26-17-23(29)19-13-15-22(16-14-19)31-21-11-7-4-8-12-21/h3-17H,1-2H3
InChIKey
GDXLGYIRBZTXQV-UHFFFAOYSA-N
Compound name
1,5-dimethyl-4-[[2-oxo-2-(4-phenylsulfanylphenyl)ethylidene]amino]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.13544 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14272 205.2
[M+Na]+ 450.12466 214.4
[M-H]- 426.12816 217.5
[M+NH4]+ 445.16926 214.8
[M+K]+ 466.09860 206.6
[M+H-H2O]+ 410.13270 194.1
[M+HCOO]- 472.13364 224.0
[M+CH3COO]- 486.14929 215.0
[M+Na-2H]- 448.11011 203.2
[M]+ 427.13489 209.9
[M]- 427.13599 209.9
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.