CID 4993

Pyrimethamine

Structural Information

Molecular Formula
C12H13ClN4
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKey
WKSAUQYGYAYLPV-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

5328
References

28761
Patents

248.08287 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09015 156.6
[M+Na]+ 271.07209 167.0
[M-H]- 247.07559 160.4
[M+NH4]+ 266.11669 171.6
[M+K]+ 287.04603 160.5
[M+H-H2O]+ 231.08013 148.6
[M+HCOO]- 293.08107 175.1
[M+CH3COO]- 307.09672 168.5
[M+Na-2H]- 269.05754 161.0
[M]+ 248.08232 156.3
[M]- 248.08342 156.3
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