CID 55723

Brn 6439517

Structural Information

Molecular Formula
C21H22N6
SMILES
CN(C)C1=CC=C(C=C1)C2=NN=C3N2N=CC4=C3C=CC=C4N5CCCC5
InChI
InChI=1S/C21H22N6/c1-25(2)16-10-8-15(9-11-16)20-23-24-21-17-6-5-7-19(26-12-3-4-13-26)18(17)14-22-27(20)21/h5-11,14H,3-4,12-13H2,1-2H3
InChIKey
DDFCZWZNRGKDFH-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-(7-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.19058 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19786 185.9
[M+Na]+ 381.17980 194.8
[M-H]- 357.18330 193.1
[M+NH4]+ 376.22440 197.3
[M+K]+ 397.15374 188.1
[M+H-H2O]+ 341.18784 173.5
[M+HCOO]- 403.18878 203.4
[M+CH3COO]- 417.20443 195.5
[M+Na-2H]- 379.16525 187.7
[M]+ 358.19003 187.1
[M]- 358.19113 187.1
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

No patent data available for this compound.