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 186.6
[M+Na]+ 382.16384 196.1
[M-H]- 358.16734 192.3
[M+NH4]+ 377.20844 197.5
[M+K]+ 398.13778 188.8
[M+H-H2O]+ 342.17188 174.3
[M+HCOO]- 404.17282 202.6
[M+CH3COO]- 418.18847 195.9
[M+Na-2H]- 380.14929 188.0
[M]+ 359.17407 188.3
[M]- 359.17517 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