CID 5327130

(5z)-5-(3-bromocyclohexa-2,5-dien-1-ylidene)-n-(pyridin-4-ylmethyl)-1,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine

Structural Information

Molecular Formula
C18H15BrN5
SMILES
C1=CC(=CC(=C1)Br)C2=CC(=[N+]3C(=N2)C=CN3)NCC4=CC=NC=C4
InChI
InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
InChIKey
WSIQKQLAGWVKSL-UHFFFAOYSA-O
Compound name
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

380.0511 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.05838 181.0
[M+Na]+ 403.04032 192.6
[M-H]- 379.04382 188.6
[M+NH4]+ 398.08492 192.8
[M+K]+ 419.01426 172.9
[M+H-H2O]+ 363.04836 179.6
[M+HCOO]- 425.04930 198.8
[M+CH3COO]- 439.06495 192.3
[M+Na-2H]- 401.02577 191.5
[M]+ 380.05055 198.3
[M]- 380.05165 198.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe