CID 55724

Brn 6443964

Structural Information

Molecular Formula
C21H21ClN6
SMILES
CN(C)C1=CC(=C(C=C1)C2=NN=C3N2N=CC4=C3C=CC=C4N5CCCC5)Cl
InChI
InChI=1S/C21H21ClN6/c1-26(2)14-8-9-16(18(22)12-14)21-25-24-20-15-6-5-7-19(27-10-3-4-11-27)17(15)13-23-28(20)21/h5-9,12-13H,3-4,10-11H2,1-2H3
InChIKey
RLDCVAHCHUYDOF-UHFFFAOYSA-N
Compound name
3-chloro-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

392.1516 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15888 191.4
[M+Na]+ 415.14082 208.3
[M+NH4]+ 410.18542 199.7
[M+K]+ 431.11476 202.9
[M-H]- 391.14432 197.2
[M+Na-2H]- 413.12627 199.9
[M]+ 392.15105 195.9
[M]- 392.15215 195.9
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.