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

5
Patents

359.17462 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.181896 186.6
[M+Na]+ 382.163838 196.1
[M-H]- 358.167344 192.3
[M+NH4]+ 377.208443 197.5
[M+K]+ 398.137778 188.8
[M+H-H2O]+ 342.171880 174.3
[M+HCOO]- 404.172821 202.6
[M+CH3COO]- 418.188471 195.9
[M+Na-2H]- 380.149286 188.0
[M]+ 359.17407142 188.3
[M]- 359.17516858 188.3
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