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]+ 344.175736 186.5
[M+Na]+ 366.157678 196.1
[M-H]- 342.161184 195.3
[M+NH4]+ 361.202283 198.4
[M+K]+ 382.131618 193.0
[M+H-H2O]+ 326.165720 176.2
[M+HCOO]- 388.166661 204.4
[M+CH3COO]- 402.182311 196.8
[M+Na-2H]- 364.143126 186.7
[M]+ 343.16791142 185.3
[M]- 343.16900858 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.