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 166.6
[M+Na]+ 354.02122 178.9
[M-H]- 330.02472 173.8
[M+NH4]+ 349.06582 182.4
[M+K]+ 369.99516 169.9
[M+H-H2O]+ 314.02926 164.6
[M+HCOO]- 376.03020 182.4
[M+CH3COO]- 390.04585 179.3
[M+Na-2H]- 352.00667 170.1
[M]+ 331.03145 181.4
[M]- 331.03255 181.4
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