CID 166774

3-hydroxybromazepam

Structural Information

Molecular Formula
C14H10BrN3O2
SMILES
C1=CC=NC(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Br)O
InChI
InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19)
InChIKey
URRUSNGCYBXNLO-UHFFFAOYSA-N
Compound name
7-bromo-3-hydroxy-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

4
Patents

330.99564 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.00292 162.9
[M+Na]+ 353.98486 173.9
[M-H]- 329.98836 168.3
[M+NH4]+ 349.02946 175.8
[M+K]+ 369.95880 165.6
[M+H-H2O]+ 313.99290 160.7
[M+HCOO]- 375.99384 176.9
[M+CH3COO]- 390.00949 174.6
[M+Na-2H]- 351.97031 169.8
[M]+ 330.99509 176.0
[M]- 330.99619 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe