CID 2032611

Chembl4064230

Structural Information

Molecular Formula
C13H12BrN5O
SMILES
CC1=CC(=O)N2C(=N1)N=C(N2)NCC3=CC(=CC=C3)Br
InChI
InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H2,15,16,17,18)
InChIKey
LBKOKPSAJBPYIQ-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

333.02252 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.02980 163.6
[M+Na]+ 356.01174 177.8
[M-H]- 332.01524 168.8
[M+NH4]+ 351.05634 178.4
[M+K]+ 371.98568 164.0
[M+H-H2O]+ 316.01978 161.0
[M+HCOO]- 378.02072 182.6
[M+CH3COO]- 392.03637 176.9
[M+Na-2H]- 353.99719 171.6
[M]+ 333.02197 183.7
[M]- 333.02307 183.7
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