CID 5087043

30492-98-9

Structural Information

Molecular Formula
C21H22N2
SMILES
C1CCCC2=C(CC1)C(N=N2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H22N2/c1-2-10-16-20-19(15-9-1)21(23-22-20,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
InChIKey
FJWOHVDECYKNRI-UHFFFAOYSA-N
Compound name
3,3-diphenyl-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.17828 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.185556 171.1
[M+Na]+ 325.167498 175.3
[M-H]- 301.171004 174.4
[M+NH4]+ 320.212103 178.2
[M+K]+ 341.141438 173.3
[M+H-H2O]+ 285.175540 165.0
[M+HCOO]- 347.176481 178.8
[M+CH3COO]- 361.192131 174.6
[M+Na-2H]- 323.152946 170.2
[M]+ 302.17773142 168.9
[M]- 302.17882858 168.9
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.