CID 5287523

N7-butyl-n2-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

Structural Information

Molecular Formula
C17H21ClN6
SMILES
CCCCNC1=CC(=NC2=NC(=NN12)NC3=C(C=CC(=C3)Cl)C)C
InChI
InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
InChIKey
ZTYBIJUAAWLJNU-UHFFFAOYSA-N
Compound name
7-N-butyl-2-N-(5-chloro-2-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

344.1516 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15888 183.5
[M+Na]+ 367.14082 194.6
[M-H]- 343.14432 186.6
[M+NH4]+ 362.18542 195.3
[M+K]+ 383.11476 186.7
[M+H-H2O]+ 327.14886 172.9
[M+HCOO]- 389.14980 200.6
[M+CH3COO]- 403.16545 193.7
[M+Na-2H]- 365.12627 187.9
[M]+ 344.15105 189.1
[M]- 344.15215 189.1
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