CID 3010393

Chembl63714

Structural Information

Molecular Formula
C9H9ClIN3O2
SMILES
C1=C(C2=C(N1COCCO)N=CN=C2Cl)I
InChI
InChI=1S/C9H9ClIN3O2/c10-8-7-6(11)3-14(5-16-2-1-15)9(7)13-4-12-8/h3-4,15H,1-2,5H2
InChIKey
SZXPOFHLJRZTEG-UHFFFAOYSA-N
Compound name
2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

352.9428 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.95008 150.4
[M+Na]+ 375.93202 155.5
[M-H]- 351.93552 143.6
[M+NH4]+ 370.97662 162.7
[M+K]+ 391.90596 156.6
[M+H-H2O]+ 335.94006 139.8
[M+HCOO]- 397.94100 162.4
[M+CH3COO]- 411.95665 196.2
[M+Na-2H]- 373.91747 145.3
[M]+ 352.94225 153.9
[M]- 352.94335 153.9
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

patents stripe