CID 2831718

Brn 5444434

Structural Information

Molecular Formula
C17H14BrN3O
SMILES
C1C2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)Br)C(=O)N1
InChI
InChI=1S/C17H14BrN3O/c18-11-7-5-10(6-8-11)16-15-14(9-19-17(15)22)20-12-3-1-2-4-13(12)21-16/h1-8,16,20-21H,9H2,(H,19,22)
InChIKey
XTCBCPULZXYFEY-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

355.032 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.03928 176.8
[M+Na]+ 378.02122 187.0
[M-H]- 354.02472 181.8
[M+NH4]+ 373.06582 190.8
[M+K]+ 393.99516 176.0
[M+H-H2O]+ 338.02926 175.2
[M+HCOO]- 400.03020 187.8
[M+CH3COO]- 414.04585 187.0
[M+Na-2H]- 376.00667 180.4
[M]+ 355.03145 186.4
[M]- 355.03255 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.