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: 3
Patents: 322.0985 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.105776	176.1
[M+Na]+	345.087718	188.6
[M-H]-	321.091224	179.9
[M+NH4]+	340.132323	189.7
[M+K]+	361.061658	180.3
[M+H-H2O]+	305.095760	165.3
[M+HCOO]-	367.096701	189.3
[M+CH3COO]-	381.112351	187.0
[M+Na-2H]-	343.073166	180.9
[M]+	322.09795142	181.0
[M]-	322.09904858	181.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe