CID 3007218

127913-81-9

Structural Information

Molecular Formula
C12H12BrN5O3
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)Br)N)C#N
InChI
InChI=1S/C12H12BrN5O3/c13-8-9(20)6(3-19)21-12(8)18-2-5(1-14)7-10(15)16-4-17-11(7)18/h2,4,6,8-9,12,19-20H,3H2,(H2,15,16,17)/t6-,8+,9-,12-/m1/s1
InChIKey
PVKOGOYWCPHLFZ-IQEPQDSISA-N
Compound name
4-amino-7-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

353.01236 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.01964 166.2
[M+Na]+ 376.00158 180.3
[M-H]- 352.00508 168.3
[M+NH4]+ 371.04618 178.9
[M+K]+ 391.97552 168.2
[M+H-H2O]+ 336.00962 157.0
[M+HCOO]- 398.01056 180.6
[M+CH3COO]- 412.02621 176.8
[M+Na-2H]- 373.98703 167.6
[M]+ 353.01181 177.9
[M]- 353.01291 177.9
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.