CID 131879391

4466-96-0

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

2
Patents

400.08987 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09715 183.1
[M+Na]+ 423.07909 192.5
[M-H]- 399.08259 191.2
[M+NH4]+ 418.12369 195.1
[M+K]+ 439.05303 185.0
[M+H-H2O]+ 383.08713 178.9
[M+HCOO]- 445.08807 199.4
[M+CH3COO]- 459.10372 194.1
[M+Na-2H]- 421.06454 188.3
[M]+ 400.08932 200.1
[M]- 400.09042 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