CID 59461975

Methyl 5h-pyrrolo[3,2-d]pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C8H7N3O2
SMILES
COC(=O)C1=NC=NC2=C1NC=C2
InChI
InChI=1S/C8H7N3O2/c1-13-8(12)7-6-5(2-3-9-6)10-4-11-7/h2-4,9H,1H3
InChIKey
AXMXEVBWSOKBAX-UHFFFAOYSA-N
Compound name
methyl 5H-pyrrolo[3,2-d]pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

177.05383 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 134.0
[M+Na]+ 200.04305 144.8
[M-H]- 176.04655 134.1
[M+NH4]+ 195.08765 152.4
[M+K]+ 216.01699 141.9
[M+H-H2O]+ 160.05109 126.6
[M+HCOO]- 222.05203 155.2
[M+CH3COO]- 236.06768 175.7
[M+Na-2H]- 198.02850 141.9
[M]+ 177.05328 136.1
[M]- 177.05438 136.1
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