CID 3062463

98124-14-2

Structural Information

Molecular Formula
C21H21N5O
SMILES
COC1=CC=C(C=C1)C2=NN=C3N2N=C(C4=CC=CC=C43)CN5CCCC5
InChI
InChI=1S/C21H21N5O/c1-27-16-10-8-15(9-11-16)20-22-23-21-18-7-3-2-6-17(18)19(24-26(20)21)14-25-12-4-5-13-25/h2-3,6-11H,4-5,12-14H2,1H3
InChIKey
SXXXTHMICHCQEG-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

359.17462 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18190 186.3
[M+Na]+ 382.16384 202.6
[M+NH4]+ 377.20844 194.1
[M+K]+ 398.13778 197.5
[M-H]- 358.16734 191.0
[M+Na-2H]- 380.14929 194.5
[M]+ 359.17407 190.1
[M]- 359.17517 190.1
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