CID 3057176

73972-90-4

Structural Information

Molecular Formula
C16H11IN2O3
SMILES
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=O)N2C(=O)CI
InChI
InChI=1S/C16H11IN2O3/c17-10-14(20)19-16(22)13-9-5-4-8-12(13)15(21)18(19)11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
AGNRRJBOKXZEPL-UHFFFAOYSA-N
Compound name
2-(2-iodoacetyl)-3-phenylphthalazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.98145 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.98873 168.3
[M+Na]+ 428.97067 171.6
[M-H]- 404.97417 166.4
[M+NH4]+ 424.01527 177.0
[M+K]+ 444.94461 172.5
[M+H-H2O]+ 388.97871 155.2
[M+HCOO]- 450.97965 183.7
[M+CH3COO]- 464.99530 210.0
[M+Na-2H]- 426.95612 162.8
[M]+ 405.98090 167.8
[M]- 405.98200 167.8
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.