CID 3071169

8-bromo-4-cyano-2-phenyl-1h-tetrahydro-6-azabenzo-1,5-diazepine

Structural Information

Molecular Formula
C15H13BrN4
SMILES
C1C(NC2=C(C=C(C=N2)Br)NC1C3=CC=CC=C3)C#N
InChI
InChI=1S/C15H13BrN4/c16-11-6-14-15(18-9-11)19-12(8-17)7-13(20-14)10-4-2-1-3-5-10/h1-6,9,12-13,20H,7H2,(H,18,19)
InChIKey
MXEPANRYNNCGDQ-UHFFFAOYSA-N
Compound name
8-bromo-2-phenyl-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.03235 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.03963 163.2
[M+Na]+ 351.02157 174.0
[M-H]- 327.02507 164.8
[M+NH4]+ 346.06617 174.2
[M+K]+ 366.99551 162.9
[M+H-H2O]+ 311.02961 154.0
[M+HCOO]- 373.03055 174.3
[M+CH3COO]- 387.04620 172.1
[M+Na-2H]- 349.00702 168.5
[M]+ 328.03180 167.1
[M]- 328.03290 167.1
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

No patent data available for this compound.