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 194.6
[M+Na]+ 415.14082 205.0
[M-H]- 391.14432 201.6
[M+NH4]+ 410.18542 205.6
[M+K]+ 431.11476 197.1
[M+H-H2O]+ 375.14886 181.9
[M+HCOO]- 437.14980 207.2
[M+CH3COO]- 451.16545 203.8
[M+Na-2H]- 413.12627 194.8
[M]+ 392.15105 198.2
[M]- 392.15215 198.2
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.