CID 10656246

Sp11

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂

SMILES

COC1=CC=CC=C(C1=O)C2=CN=CN=C2

InChI

InChI=1S/C12H10N2O2/c1-16-11-5-3-2-4-10(12(11)15)9-6-13-8-14-7-9/h2-8H,1H3

InChIKey

KMLYWDTUPPVTJG-UHFFFAOYSA-N

Compound name

2-methoxy-7-pyrimidin-5-ylcyclohepta-2,4,6-trien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1296
Patents: 214.07423 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	215.08151	142.6
[M+Na]+	237.06345	150.6
[M-H]-	213.06695	148.2
[M+NH4]+	232.10805	157.5
[M+K]+	253.03739	152.4
[M+H-H2O]+	197.07149	134.5
[M+HCOO]-	259.07243	164.8
[M+CH3COO]-	273.08808	188.3
[M+Na-2H]-	235.04890	150.0
[M]+	214.07368	141.7
[M]-	214.07478	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe