CID 26341

2,4-pyrimidinediamine, 5-(1,3-benzodioxol-5-ylmethyl)-

Structural Information

Molecular Formula
C12H12N4O2
SMILES
C1OC2=C(O1)C=C(C=C2)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C12H12N4O2/c13-11-8(5-15-12(14)16-11)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4-5H,3,6H2,(H4,13,14,15,16)
InChIKey
YBIRDHJXPIORJB-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-ylmethyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

27
Patents

244.09602 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.103296 153.8
[M+Na]+ 267.085238 163.0
[M-H]- 243.088744 159.9
[M+NH4]+ 262.129843 167.8
[M+K]+ 283.059178 160.8
[M+H-H2O]+ 227.093280 145.4
[M+HCOO]- 289.094221 174.7
[M+CH3COO]- 303.109871 166.1
[M+Na-2H]- 265.070686 160.2
[M]+ 244.09547142 153.5
[M]- 244.09656858 153.5
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