CID 3069655

1,3a,8,12b-tetrahydro-1,3-diphenyldibenzo(b,f)pyrazolo(3,4-d)azepine

Structural Information

Molecular Formula
C27H21N3
SMILES
C1=CC=C(C=C1)C2=NN(C3C2C4=CC=CC=C4NC5=CC=CC=C35)C6=CC=CC=C6
InChI
InChI=1S/C27H21N3/c1-3-11-19(12-4-1)26-25-21-15-7-9-17-23(21)28-24-18-10-8-16-22(24)27(25)30(29-26)20-13-5-2-6-14-20/h1-18,25,27-28H
InChIKey
QRRLOHLTSQNEFY-UHFFFAOYSA-N
Compound name
3,5-diphenyl-3,4,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.17355 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18083 199.2
[M+Na]+ 410.16277 207.5
[M-H]- 386.16627 207.4
[M+NH4]+ 405.20737 209.6
[M+K]+ 426.13671 200.4
[M+H-H2O]+ 370.17081 188.5
[M+HCOO]- 432.17175 213.0
[M+CH3COO]- 446.18740 207.1
[M+Na-2H]- 408.14822 202.6
[M]+ 387.17300 193.9
[M]- 387.17410 193.9
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

patents stripe