CID 3071223

87540-47-4

Structural Information

Molecular Formula
C17H12ClN5O3
SMILES
CCOC1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H12ClN5O3/c1-2-26-17-12-6-4-3-5-11(12)16-20-19-15(22(16)21-17)10-7-8-13(18)14(9-10)23(24)25/h3-9H,2H2,1H3
InChIKey
NPSKVXGZUYTHGK-UHFFFAOYSA-N
Compound name
3-(4-chloro-3-nitrophenyl)-6-ethoxy-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.06287 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.07015 183.1
[M+Na]+ 392.05209 193.7
[M-H]- 368.05559 187.4
[M+NH4]+ 387.09669 193.5
[M+K]+ 408.02603 183.1
[M+H-H2O]+ 352.06013 176.7
[M+HCOO]- 414.06107 198.5
[M+CH3COO]- 428.07672 210.2
[M+Na-2H]- 390.03754 191.5
[M]+ 369.06232 188.2
[M]- 369.06342 188.2
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.