CID 135415617

Chembl157220

Structural Information

Molecular Formula
C13H8Cl3N5O
SMILES
C1=CC(=CC(=C1)NC2=NC3=C(C(=O)N2)NC=N3)C(=C(Cl)Cl)Cl
InChI
InChI=1S/C13H8Cl3N5O/c14-8(10(15)16)6-2-1-3-7(4-6)19-13-20-11-9(12(22)21-13)17-5-18-11/h1-5H,(H3,17,18,19,20,21,22)
InChIKey
KBBVZLCYVDAZBG-UHFFFAOYSA-N
Compound name
2-[3-(1,2,2-trichloroethenyl)anilino]-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

354.97943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.98671 169.8
[M+Na]+ 377.96865 180.5
[M-H]- 353.97215 168.6
[M+NH4]+ 373.01325 179.8
[M+K]+ 393.94259 171.7
[M+H-H2O]+ 337.97669 161.3
[M+HCOO]- 399.97763 172.4
[M+CH3COO]- 413.99328 178.3
[M+Na-2H]- 375.95410 172.7
[M]+ 354.97888 170.6
[M]- 354.97998 170.6
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