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 176.1
[M+Na]+ 345.08772 188.6
[M-H]- 321.09122 179.9
[M+NH4]+ 340.13232 189.7
[M+K]+ 361.06166 180.3
[M+H-H2O]+ 305.09576 165.3
[M+HCOO]- 367.09670 189.3
[M+CH3COO]- 381.11235 187.0
[M+Na-2H]- 343.07317 180.9
[M]+ 322.09795 181.0
[M]- 322.09905 181.0
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