CID 452489

7-cn-8-mes-9-(2,3-diohpr)-7-deazaa

Structural Information

Molecular Formula
C11H13N5O2S
SMILES
CSC1=C(C2=C(N=CN=C2N1CC(CO)O)N)C#N
InChI
InChI=1S/C11H13N5O2S/c1-19-11-7(2-12)8-9(13)14-5-15-10(8)16(11)3-6(18)4-17/h5-6,17-18H,3-4H2,1H3,(H2,13,14,15)
InChIKey
UAVHGFOCESJXIH-UHFFFAOYSA-N
Compound name
4-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.079 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08628 163.4
[M+Na]+ 302.06822 174.8
[M-H]- 278.07172 161.6
[M+NH4]+ 297.11282 175.9
[M+K]+ 318.04216 170.3
[M+H-H2O]+ 262.07626 149.7
[M+HCOO]- 324.07720 173.7
[M+CH3COO]- 338.09285 207.4
[M+Na-2H]- 300.05367 163.7
[M]+ 279.07845 161.4
[M]- 279.07955 161.4
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

No patent data available for this compound.