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]+ 380.03928 183.6
[M+Na]+ 402.02122 197.0
[M-H]- 378.02472 188.2
[M+NH4]+ 397.06582 198.1
[M+K]+ 417.99516 180.7
[M+H-H2O]+ 362.02926 174.5
[M+HCOO]- 424.03020 197.1
[M+CH3COO]- 438.04585 193.4
[M+Na-2H]- 400.00667 185.8
[M]+ 379.03145 193.8
[M]- 379.03255 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.