CID 395140

Nsc699431

Structural Information

Molecular Formula
C31H29N5O2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC(=CC(=C3)C#N)C4=NN=C(O4)C5=CC=C(C=C5)C(C)(C)C
InChI
InChI=1S/C31H29N5O2/c1-30(2,3)24-11-7-20(8-12-24)26-33-35-28(37-26)22-15-19(18-32)16-23(17-22)29-36-34-27(38-29)21-9-13-25(14-10-21)31(4,5)6/h7-17H,1-6H3
InChIKey
DYWOLUNDCJMYNF-UHFFFAOYSA-N
Compound name
3,5-bis[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.23212 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.23940 228.7
[M+Na]+ 526.22134 239.3
[M-H]- 502.22484 236.9
[M+NH4]+ 521.26594 229.1
[M+K]+ 542.19528 231.7
[M+H-H2O]+ 486.22938 209.3
[M+HCOO]- 548.23032 239.0
[M+CH3COO]- 562.24597 234.2
[M+Na-2H]- 524.20679 225.8
[M]+ 503.23157 227.9
[M]- 503.23267 227.9
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.