CID 29377

19007-20-6

Structural Information

Molecular Formula
C18H17BrN2O
SMILES
CN1C(=O)CN2CCC3=CC=CC=C3C2C4=C1C=CC(=C4)Br
InChI
InChI=1S/C18H17BrN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3
InChIKey
FBSXUFZWLJDWFB-UHFFFAOYSA-N
Compound name
2-bromo-5-methyl-7,9,10,14b-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.05243 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05971 175.3
[M+Na]+ 379.04165 186.1
[M-H]- 355.04515 182.3
[M+NH4]+ 374.08625 191.9
[M+K]+ 395.01559 177.1
[M+H-H2O]+ 339.04969 174.3
[M+HCOO]- 401.05063 187.5
[M+CH3COO]- 415.06628 186.8
[M+Na-2H]- 377.02710 181.3
[M]+ 356.05188 188.7
[M]- 356.05298 188.7
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.