CID 15957983

N-benzyl-4-[6-cyclohexyl-3-(1h-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline

Structural Information

Molecular Formula
C26H26N8
SMILES
C1CCC(CC1)C2=C(N3C(=C(C=N3)C4=NNN=N4)N=C2)C5=CC=C(C=C5)NCC6=CC=CC=C6
InChI
InChI=1S/C26H26N8/c1-3-7-18(8-4-1)15-27-21-13-11-20(12-14-21)24-22(19-9-5-2-6-10-19)16-28-26-23(17-29-34(24)26)25-30-32-33-31-25/h1,3-4,7-8,11-14,16-17,19,27H,2,5-6,9-10,15H2,(H,30,31,32,33)
InChIKey
IGEQPNTWDYUKLK-UHFFFAOYSA-N
Compound name
N-benzyl-4-[6-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.22806 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.23534 202.7
[M+Na]+ 473.21728 208.8
[M-H]- 449.22078 209.4
[M+NH4]+ 468.26188 204.2
[M+K]+ 489.19122 198.1
[M+H-H2O]+ 433.22532 187.5
[M+HCOO]- 495.22626 214.8
[M+CH3COO]- 509.24191 208.2
[M+Na-2H]- 471.20273 203.3
[M]+ 450.22751 198.2
[M]- 450.22861 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.