CID 90481569

N-(1,3-benzodioxol-5-ylmethylene)-2-pyrimidinamine

Structural Information

Molecular Formula
C12H9N3O2
SMILES
C1OC2=C(O1)C=C(C=C2)/C=N/C3=NC=CC=N3
InChI
InChI=1S/C12H9N3O2/c1-4-13-12(14-5-1)15-7-9-2-3-10-11(6-9)17-8-16-10/h1-7H,8H2/b15-7+
InChIKey
SMUJSDKILCPWTJ-VIZOYTHASA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-N-pyrimidin-2-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06947 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 146.6
[M+Na]+ 250.058688 155.5
[M-H]- 226.062194 154.2
[M+NH4]+ 245.103293 162.1
[M+K]+ 266.032628 154.5
[M+H-H2O]+ 210.066730 137.8
[M+HCOO]- 272.067671 169.4
[M+CH3COO]- 286.083321 160.0
[M+Na-2H]- 248.044136 156.3
[M]+ 227.06892142 148.9
[M]- 227.07001858 148.9
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.