CID 3071245

87540-80-5

Structural Information

Molecular Formula
C18H15ClN4
SMILES
CC(C)C1=NN=C2N1N=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C18H15ClN4/c1-11(2)17-20-21-18-14-9-8-13(19)10-15(14)16(22-23(17)18)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKey
PEMZMMLOXGPNHZ-UHFFFAOYSA-N
Compound name
8-chloro-6-phenyl-3-propan-2-yl-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

322.0985 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10578 174.5
[M+Na]+ 345.08772 193.6
[M+NH4]+ 340.13232 183.6
[M+K]+ 361.06166 185.5
[M-H]- 321.09122 178.9
[M+Na-2H]- 343.07317 183.7
[M]+ 322.09795 179.1
[M]- 322.09905 179.1
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

patents stripe