CID 11304412

3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide

Structural Information

Molecular Formula
C19H16BrN5O
SMILES
CC1=CC=CC=C1C2=NC3=C(C=NN3C(=C2)NCC4=C[N+](=CC=C4)[O-])Br
InChI
InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
InChIKey
DXUJQXZHHGJMFM-UHFFFAOYSA-N
Compound name
3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

409.05383 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.06111 188.7
[M+Na]+ 432.04305 200.5
[M-H]- 408.04655 196.6
[M+NH4]+ 427.08765 199.5
[M+K]+ 448.01699 182.0
[M+H-H2O]+ 392.05109 188.6
[M+HCOO]- 454.05203 206.8
[M+CH3COO]- 468.06768 212.4
[M+Na-2H]- 430.02850 197.1
[M]+ 409.05328 207.3
[M]- 409.05438 207.3
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

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