CID 3001614

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

Structural Information

Molecular Formula
C21H19N7OS
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=CC=C(C=C3)C4=NNC(=S)N4CC=C
InChI
InChI=1S/C21H19N7OS/c1-3-13-27-19(24-25-21(27)30)15-9-11-16(12-10-15)22-23-18-14(2)26-28(20(18)29)17-7-5-4-6-8-17/h3-12,26H,1,13H2,2H3,(H,25,30)
InChIKey
QABDDMCDOLNSTR-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.13718 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.14446 200.3
[M+Na]+ 440.12640 212.8
[M-H]- 416.12990 209.7
[M+NH4]+ 435.17100 208.1
[M+K]+ 456.10034 202.6
[M+H-H2O]+ 400.13444 189.8
[M+HCOO]- 462.13538 219.5
[M+CH3COO]- 476.15103 210.1
[M+Na-2H]- 438.11185 198.9
[M]+ 417.13663 204.3
[M]- 417.13773 204.3
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.