CID 15957700

Schembl13065028

Structural Information

Molecular Formula
C11H13BrN4O2
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C3=C(N=CN=C32)N)Br
InChI
InChI=1S/C11H13BrN4O2/c12-7-3-16(8-2-1-6(4-17)18-8)11-9(7)10(13)14-5-15-11/h3,5-6,8,17H,1-2,4H2,(H2,13,14,15)/t6-,8+/m0/s1
InChIKey
DZKLYISKMRYTEC-POYBYMJQSA-N
Compound name
[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

312.0222 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.02948 161.8
[M+Na]+ 335.01142 174.7
[M-H]- 311.01492 168.3
[M+NH4]+ 330.05602 178.9
[M+K]+ 350.98536 164.0
[M+H-H2O]+ 295.01946 160.4
[M+HCOO]- 357.02040 179.4
[M+CH3COO]- 371.03605 175.4
[M+Na-2H]- 332.99687 165.5
[M]+ 312.02165 180.5
[M]- 312.02275 180.5
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