CID 456429

115093-89-5

Structural Information

Molecular Formula
C9H11IN4O2
SMILES
C1=C(C2=C(N=CN=C2N1COCCO)N)I
InChI
InChI=1S/C9H11IN4O2/c10-6-3-14(5-16-2-1-15)9-7(6)8(11)12-4-13-9/h3-4,15H,1-2,5H2,(H2,11,12,13)
InChIKey
KLEDQGQAJWEOCN-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

333.99268 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.99996 154.4
[M+Na]+ 356.98190 158.0
[M-H]- 332.98540 147.5
[M+NH4]+ 352.02650 166.0
[M+K]+ 372.95584 160.2
[M+H-H2O]+ 316.98994 143.1
[M+HCOO]- 378.99088 171.2
[M+CH3COO]- 393.00653 196.9
[M+Na-2H]- 354.96735 148.8
[M]+ 333.99213 154.6
[M]- 333.99323 154.6
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