CID 131879391

2h-1,4-benzodiazepin-2-one, 1,3-dihydro-7-bromo-1-(3-(dimethylamino)propyl)-5-(2-pyridyl)-, dihydrochloride

Structural Information

Molecular Formula
C19H21BrN4O
SMILES
CN(C)CCCN1C(=O)CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=N3
InChI
InChI=1S/C19H21BrN4O/c1-23(2)10-5-11-24-17-8-7-14(20)12-15(17)19(22-13-18(24)25)16-6-3-4-9-21-16/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKey
YNHZQIGXNBMLRP-UHFFFAOYSA-N
Compound name
7-bromo-1-[3-(dimethylamino)propyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

400.08987 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.097146 183.1
[M+Na]+ 423.079088 192.5
[M-H]- 399.082594 191.2
[M+NH4]+ 418.123693 195.1
[M+K]+ 439.053028 185.0
[M+H-H2O]+ 383.087130 178.9
[M+HCOO]- 445.088071 199.4
[M+CH3COO]- 459.103721 194.1
[M+Na-2H]- 421.064536 188.3
[M]+ 400.08932142 200.1
[M]- 400.09041858 200.1
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

patents stripe