CID 46926514

Ml315

Structural Information

Molecular Formula
C18H13Cl2N3O2
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CN=CN=C3NCC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C18H13Cl2N3O2/c19-13-3-11(4-14(20)6-13)7-22-18-15(8-21-9-23-18)12-1-2-16-17(5-12)25-10-24-16/h1-6,8-9H,7,10H2,(H,21,22,23)
InChIKey
JQSJAVBMIMDUFO-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

3
Patents

373.03848 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.045756 186.4
[M+Na]+ 396.027698 196.7
[M-H]- 372.031204 194.9
[M+NH4]+ 391.072303 196.8
[M+K]+ 412.001638 191.3
[M+H-H2O]+ 356.035740 176.7
[M+HCOO]- 418.036681 196.4
[M+CH3COO]- 432.052331 196.7
[M+Na-2H]- 394.013146 190.3
[M]+ 373.03793142 191.7
[M]- 373.03902858 191.7
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

No patent data available for this compound.