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]+ 228.07675 146.6
[M+Na]+ 250.05869 155.5
[M-H]- 226.06219 154.2
[M+NH4]+ 245.10329 162.1
[M+K]+ 266.03263 154.5
[M+H-H2O]+ 210.06673 137.8
[M+HCOO]- 272.06767 169.4
[M+CH3COO]- 286.08332 160.0
[M+Na-2H]- 248.04414 156.3
[M]+ 227.06892 148.9
[M]- 227.07002 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.