CID 73335337

Diazepinone derivative 2

Structural Information

Molecular Formula
C19H19IN4O
SMILES
CC(C)N1C=C(C=N1)C2=NCC(=O)N3CCC4=C(C3=C2)C=CC=C4I
InChI
InChI=1S/C19H19IN4O/c1-12(2)24-11-13(9-22-24)17-8-18-15-4-3-5-16(20)14(15)6-7-23(18)19(25)10-21-17/h3-5,8-9,11-12H,6-7,10H2,1-2H3
InChIKey
WBNYTWXVORUJBL-UHFFFAOYSA-N
Compound name
9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

446.06036 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06764 175.7
[M+Na]+ 469.04958 178.0
[M-H]- 445.05308 173.8
[M+NH4]+ 464.09418 183.1
[M+K]+ 485.02352 180.7
[M+H-H2O]+ 429.05762 162.2
[M+HCOO]- 491.05856 185.4
[M+CH3COO]- 505.07421 181.5
[M+Na-2H]- 467.03503 167.3
[M]+ 446.05981 171.1
[M]- 446.06091 171.1
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