CID 19867

3966-84-5

Structural Information

Molecular Formula
C20H23BrN4O
SMILES
CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Br)C3=CC=CC=N3
InChI
InChI=1S/C20H23BrN4O/c1-3-24(4-2)11-12-25-18-9-8-15(21)13-16(18)20(23-14-19(25)26)17-7-5-6-10-22-17/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKey
BFBORCIDXZKKRL-UHFFFAOYSA-N
Compound name
7-bromo-1-[2-(diethylamino)ethyl]-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.10553 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.11281 187.4
[M+Na]+ 437.09475 196.4
[M-H]- 413.09825 195.3
[M+NH4]+ 432.13935 198.8
[M+K]+ 453.06869 188.6
[M+H-H2O]+ 397.10279 182.9
[M+HCOO]- 459.10373 203.4
[M+CH3COO]- 473.11938 198.0
[M+Na-2H]- 435.08020 192.1
[M]+ 414.10498 204.6
[M]- 414.10608 204.6
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