CID 368309

Nsc638857

Structural Information

Molecular Formula
C27H23ClN6O2
SMILES
CC1=C(C(=NN1C2=CC=CC=C2)C)N=NC3=CC=C(C=C3)C4=NN(C(O4)C5=CC=C(C=C5)Cl)C(=O)C
InChI
InChI=1S/C27H23ClN6O2/c1-17-25(18(2)33(31-17)24-7-5-4-6-8-24)30-29-23-15-11-20(12-16-23)26-32-34(19(3)35)27(36-26)21-9-13-22(28)14-10-21/h4-16,27H,1-3H3
InChIKey
ZXYPBMAOBSDTTD-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)-5-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)diazenyl]phenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.1571 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.16438 224.5
[M+Na]+ 521.14632 233.6
[M-H]- 497.14982 239.4
[M+NH4]+ 516.19092 229.1
[M+K]+ 537.12026 227.0
[M+H-H2O]+ 481.15436 210.6
[M+HCOO]- 543.15530 241.4
[M+CH3COO]- 557.17095 233.0
[M+Na-2H]- 519.13177 220.7
[M]+ 498.15655 230.7
[M]- 498.15765 230.7
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.