CID 9570752

Brn 0844231

Structural Information

Molecular Formula
C16H12ClN5O2
SMILES
C1=CC=C2C(=C1)C(=NN=C2Cl)CN/N=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H12ClN5O2/c17-16-14-4-2-1-3-13(14)15(20-21-16)10-19-18-9-11-5-7-12(8-6-11)22(23)24/h1-9,19H,10H2/b18-9+
InChIKey
ABEDIYYAICWTAU-GIJQJNRQSA-N
Compound name
1-(4-chlorophthalazin-1-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.06796 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07524 174.8
[M+Na]+ 364.05718 181.8
[M-H]- 340.06068 180.6
[M+NH4]+ 359.10178 186.1
[M+K]+ 380.03112 171.7
[M+H-H2O]+ 324.06522 169.1
[M+HCOO]- 386.06616 195.4
[M+CH3COO]- 400.08181 210.4
[M+Na-2H]- 362.04263 185.3
[M]+ 341.06741 175.9
[M]- 341.06851 175.9
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.