CID 3007969

Chembl61676

Structural Information

Molecular Formula
C12H17ClN4O3
SMILES
CCNC1=C2C(=CN(C2=NC=N1)COC(CO)CO)Cl
InChI
InChI=1S/C12H17ClN4O3/c1-2-14-11-10-9(13)3-17(12(10)16-6-15-11)7-20-8(4-18)5-19/h3,6,8,18-19H,2,4-5,7H2,1H3,(H,14,15,16)
InChIKey
VKVDDEMCLLIKGP-UHFFFAOYSA-N
Compound name
2-[[5-chloro-4-(ethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.0989 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10618 164.6
[M+Na]+ 323.08812 174.0
[M-H]- 299.09162 163.1
[M+NH4]+ 318.13272 178.2
[M+K]+ 339.06206 169.0
[M+H-H2O]+ 283.09616 157.0
[M+HCOO]- 345.09710 179.2
[M+CH3COO]- 359.11275 199.9
[M+Na-2H]- 321.07357 168.8
[M]+ 300.09835 170.3
[M]- 300.09945 170.3
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.