CID 165968414

Methyl 7-(prop-2-yn-1-yl)-7h-pyrrolo[2,3-d]pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C11H9N3O2
SMILES
COC(=O)C1=C2C=CN(C2=NC=N1)CC#C
InChI
InChI=1S/C11H9N3O2/c1-3-5-14-6-4-8-9(11(15)16-2)12-7-13-10(8)14/h1,4,6-7H,5H2,2H3
InChIKey
GBCLNOFAELESRR-UHFFFAOYSA-N
Compound name
methyl 7-prop-2-ynylpyrrolo[2,3-d]pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.06947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.076746 144.7
[M+Na]+ 238.058688 157.0
[M-H]- 214.062194 143.4
[M+NH4]+ 233.103293 159.8
[M+K]+ 254.032628 152.2
[M+H-H2O]+ 198.066730 130.0
[M+HCOO]- 260.067671 160.1
[M+CH3COO]- 274.083321 194.2
[M+Na-2H]- 236.044136 149.1
[M]+ 215.06892142 142.9
[M]- 215.07001858 142.9
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.