CID 24212944

3-(4-bromobenzoyl)-1,2,3,10b-tetrahydropyrrolo(2,1-a)phthalazine-1-carbonitrile

Structural Information

Molecular Formula
C19H14BrN3O
SMILES
C1C(C2C3=CC=CC=C3C=NN2C1C(=O)C4=CC=C(C=C4)Br)C#N
InChI
InChI=1S/C19H14BrN3O/c20-15-7-5-12(6-8-15)19(24)17-9-14(10-21)18-16-4-2-1-3-13(16)11-22-23(17)18/h1-8,11,14,17-18H,9H2
InChIKey
VADNURDLRWQUJD-UHFFFAOYSA-N
Compound name
3-(4-bromobenzoyl)-1,2,3,10b-tetrahydropyrrolo[2,1-a]phthalazine-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.032 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.039276 183.6
[M+Na]+ 402.021218 197.0
[M-H]- 378.024724 188.2
[M+NH4]+ 397.065823 198.1
[M+K]+ 417.995158 180.7
[M+H-H2O]+ 362.029260 174.5
[M+HCOO]- 424.030201 197.1
[M+CH3COO]- 438.045851 193.4
[M+Na-2H]- 400.006666 185.8
[M]+ 379.03145142 193.8
[M]- 379.03254858 193.8
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

No patent data available for this compound.