CID 429552

Nsc257831

Structural Information

Molecular Formula
C16H13BrN2
SMILES
CC1=C(C(=NC2=CC=CC=C2N1)C3=CC=CC=C3)Br
InChI
InChI=1S/C16H13BrN2/c1-11-15(17)16(12-7-3-2-4-8-12)19-14-10-6-5-9-13(14)18-11/h2-10,18H,1H3
InChIKey
SHNCXCGKSSONPE-UHFFFAOYSA-N
Compound name
3-bromo-2-methyl-4-phenyl-1H-1,5-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0262 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.03348 162.2
[M+Na]+ 335.01542 173.1
[M-H]- 311.01892 169.7
[M+NH4]+ 330.06002 177.8
[M+K]+ 350.98936 164.2
[M+H-H2O]+ 295.02346 161.2
[M+HCOO]- 357.02440 179.0
[M+CH3COO]- 371.04005 174.8
[M+Na-2H]- 333.00087 170.0
[M]+ 312.02565 176.1
[M]- 312.02675 176.1
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.