CID 3077737

5h-1,2,4-triazolo(3,4-i)purin-5-one, 6,9-dihydro-9-methyl-6-propyl-3-(4-(trifluoromethyl)phenyl)-

Structural Information

Molecular Formula
C17H15F3N6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=C(C=C4)C(F)(F)F)N(C=N2)C
InChI
InChI=1S/C17H15F3N6O/c1-3-8-25-14-12(24(2)9-21-14)15-23-22-13(26(15)16(25)27)10-4-6-11(7-5-10)17(18,19)20/h4-7,9H,3,8H2,1-2H3
InChIKey
IRDALKBZZCVJJG-UHFFFAOYSA-N
Compound name
9-methyl-6-propyl-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

376.12595 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.13323 190.2
[M+Na]+ 399.11517 205.8
[M-H]- 375.11867 190.2
[M+NH4]+ 394.15977 200.6
[M+K]+ 415.08911 197.5
[M+H-H2O]+ 359.12321 177.8
[M+HCOO]- 421.12415 204.4
[M+CH3COO]- 435.13980 200.1
[M+Na-2H]- 397.10062 192.0
[M]+ 376.12540 194.6
[M]- 376.12650 194.6
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

patents stripe