CID 21919393

3-(pyrimidin-2-yl)prop-2-yn-1-ol

Structural Information

Molecular Formula
C7H6N2O
SMILES
C1=CN=C(N=C1)C#CCO
InChI
InChI=1S/C7H6N2O/c10-6-1-3-7-8-4-2-5-9-7/h2,4-5,10H,6H2
InChIKey
FQDFCZIYPKOIIF-UHFFFAOYSA-N
Compound name
3-pyrimidin-2-ylprop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

134.04802 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.05530 125.0
[M+Na]+ 157.03724 135.0
[M-H]- 133.04074 122.8
[M+NH4]+ 152.08184 141.1
[M+K]+ 173.01118 131.6
[M+H-H2O]+ 117.04528 111.9
[M+HCOO]- 179.04622 140.6
[M+CH3COO]- 193.06187 176.7
[M+Na-2H]- 155.02269 132.6
[M]+ 134.04747 118.4
[M]- 134.04857 118.4
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