CID 3044502

Brn 0627248

Structural Information

Molecular Formula
C22H21N3O
SMILES
CC1=C2C(=C(N1C)C3=CC=CC=C3)N(C(=O)CN=C2C4=CC=CC=C4)C
InChI
InChI=1S/C22H21N3O/c1-15-19-20(16-10-6-4-7-11-16)23-14-18(26)25(3)22(19)21(24(15)2)17-12-8-5-9-13-17/h4-13H,14H2,1-3H3
InChIKey
UMCAWIMBTXTIIU-UHFFFAOYSA-N
Compound name
1,6,7-trimethyl-5,8-diphenyl-3H-pyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.16846 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17574 186.5
[M+Na]+ 366.15768 196.1
[M-H]- 342.16118 195.3
[M+NH4]+ 361.20228 198.4
[M+K]+ 382.13162 193.0
[M+H-H2O]+ 326.16572 176.2
[M+HCOO]- 388.16666 204.4
[M+CH3COO]- 402.18231 196.8
[M+Na-2H]- 364.14313 186.7
[M]+ 343.16791 185.3
[M]- 343.16901 185.3
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

No patent data available for this compound.