CID 72212448

5-ethynyl-2-methoxypyrimidine

Structural Information

Molecular Formula
C7H6N2O
SMILES
COC1=NC=C(C=N1)C#C
InChI
InChI=1S/C7H6N2O/c1-3-6-4-8-7(10-2)9-5-6/h1,4-5H,2H3
InChIKey
GKQCCYOUHFQJSX-UHFFFAOYSA-N
Compound name
5-ethynyl-2-methoxypyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

134.04802 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.05530 122.2
[M+Na]+ 157.03724 133.2
[M-H]- 133.04074 121.5
[M+NH4]+ 152.08184 139.1
[M+K]+ 173.01118 130.7
[M+H-H2O]+ 117.04528 109.0
[M+HCOO]- 179.04622 139.1
[M+CH3COO]- 193.06187 181.3
[M+Na-2H]- 155.02269 129.7
[M]+ 134.04747 117.8
[M]- 134.04857 117.8
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