CID 135538707

7-cn-8-mes-acyclic-7-deazag

Structural Information

Molecular Formula
C12H15N5O4S
SMILES
CSC1=C(C2=C(N1COC(CO)CO)N=C(NC2=O)N)C#N
InChI
InChI=1S/C12H15N5O4S/c1-22-11-7(2-13)8-9(15-12(14)16-10(8)20)17(11)5-21-6(3-18)4-19/h6,18-19H,3-5H2,1H3,(H3,14,15,16,20)
InChIKey
IAASBKRMKWEJDD-UHFFFAOYSA-N
Compound name
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.08447 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.09175 173.2
[M+Na]+ 348.07369 183.9
[M-H]- 324.07719 170.3
[M+NH4]+ 343.11829 183.2
[M+K]+ 364.04763 179.5
[M+H-H2O]+ 308.08173 159.6
[M+HCOO]- 370.08267 182.2
[M+CH3COO]- 384.09832 212.7
[M+Na-2H]- 346.05914 172.3
[M]+ 325.08392 171.9
[M]- 325.08502 171.9
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

No patent data available for this compound.