CID 3069503

84829-73-2

Structural Information

Molecular Formula
C15H14BrN3O
SMILES
CC1=C2C(=C(N1C)Br)NC(=O)CN=C2C3=CC=CC=C3
InChI
InChI=1S/C15H14BrN3O/c1-9-12-13(10-6-4-3-5-7-10)17-8-11(20)18-14(12)15(16)19(9)2/h3-7H,8H2,1-2H3,(H,18,20)
InChIKey
GCJNFUARTCPAEU-UHFFFAOYSA-N
Compound name
8-bromo-6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

331.032 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03928 168.5
[M+Na]+ 354.02122 172.0
[M+NH4]+ 349.06582 171.8
[M+K]+ 369.99516 173.5
[M-H]- 330.02472 169.0
[M+Na-2H]- 352.00667 170.9
[M]+ 331.03145 168.1
[M]- 331.03255 168.1
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