CID 15158301

4-(1,3-benzodioxol-5-yl)pyridine

Structural Information

Molecular Formula
C12H9NO2
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CC=NC=C3
InChI
InChI=1S/C12H9NO2/c1-2-11-12(15-8-14-11)7-10(1)9-3-5-13-6-4-9/h1-7H,8H2
InChIKey
ONMMXNUURRLBRR-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

199.06332 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.070596 138.7
[M+Na]+ 222.052538 147.8
[M-H]- 198.056044 146.5
[M+NH4]+ 217.097143 156.5
[M+K]+ 238.026478 146.9
[M+H-H2O]+ 182.060580 131.7
[M+HCOO]- 244.061521 160.3
[M+CH3COO]- 258.077171 152.9
[M+Na-2H]- 220.037986 147.8
[M]+ 199.06277142 140.2
[M]- 199.06386858 140.2
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

patents stripe