CID 390765

Nsc688528

Structural Information

Molecular Formula
C19H16N4O2
SMILES
CC1C(=O)NC2=C(C(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N1
InChI
InChI=1S/C19H16N4O2/c1-12-18(24)21-17-15(19(25)20-12)16(13-8-4-2-5-9-13)22-23(17)14-10-6-3-7-11-14/h2-12H,1H3,(H,20,25)(H,21,24)
InChIKey
XASVGYWGZSTBFX-UHFFFAOYSA-N
Compound name
6-methyl-1,3-diphenyl-6,8-dihydro-5H-pyrazolo[3,4-e][1,4]diazepine-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.12732 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13460 182.6
[M+Na]+ 355.11654 190.9
[M-H]- 331.12004 187.5
[M+NH4]+ 350.16114 191.7
[M+K]+ 371.09048 187.1
[M+H-H2O]+ 315.12458 171.5
[M+HCOO]- 377.12552 196.3
[M+CH3COO]- 391.14117 191.1
[M+Na-2H]- 353.10199 183.2
[M]+ 332.12677 176.6
[M]- 332.12787 176.6
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.