CID 361639

Nsc624858

Structural Information

Molecular Formula
C11H5ClN4
SMILES
C1=CC=C2C(=C1)C(=C(C#N)C#N)NN=C2Cl
InChI
InChI=1S/C11H5ClN4/c12-11-9-4-2-1-3-8(9)10(15-16-11)7(5-13)6-14/h1-4,15H
InChIKey
ZDUKKPMFWHQLLA-UHFFFAOYSA-N
Compound name
2-(4-chloro-2H-phthalazin-1-ylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.02028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02756 159.2
[M+Na]+ 251.00950 169.9
[M-H]- 227.01300 159.2
[M+NH4]+ 246.05410 169.7
[M+K]+ 266.98344 162.4
[M+H-H2O]+ 211.01754 143.4
[M+HCOO]- 273.01848 164.5
[M+CH3COO]- 287.03413 165.3
[M+Na-2H]- 248.99495 161.4
[M]+ 228.01973 149.5
[M]- 228.02083 149.5
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.