CID 3044501

Brn 0623004

Structural Information

Molecular Formula
C20H17N3O
SMILES
CC1=C2C(=C(N1)C3=CC=CC=C3)NC(=O)CN=C2C4=CC=CC=C4
InChI
InChI=1S/C20H17N3O/c1-13-17-18(14-8-4-2-5-9-14)21-12-16(24)23-20(17)19(22-13)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,23,24)
InChIKey
ZXIJCKLYWCTCLU-UHFFFAOYSA-N
Compound name
6-methyl-5,8-diphenyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

315.13718 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14446 178.2
[M+Na]+ 338.12640 186.1
[M-H]- 314.12990 184.1
[M+NH4]+ 333.17100 189.3
[M+K]+ 354.10034 181.9
[M+H-H2O]+ 298.13444 168.4
[M+HCOO]- 360.13538 194.0
[M+CH3COO]- 374.15103 187.4
[M+Na-2H]- 336.11185 180.1
[M]+ 315.13663 172.3
[M]- 315.13773 172.3
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

patents stripe