CID 135538678

(+-)-8-bromo-cyclobut-g

Structural Information

Molecular Formula
C11H14BrN5O3
SMILES
C1[C@@H]([C@H]([C@@H]1N2C3=C(C(=O)NC(=N3)N)N=C2Br)CO)CO
InChI
InChI=1S/C11H14BrN5O3/c12-10-14-7-8(15-11(13)16-9(7)20)17(10)6-1-4(2-18)5(6)3-19/h4-6,18-19H,1-3H2,(H3,13,15,16,20)/t4-,5-,6-/m1/s1
InChIKey
MTEYZYGTNULZRR-HSUXUTPPSA-N
Compound name
2-amino-9-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-8-bromo-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.028 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.03528 163.0
[M+Na]+ 366.01722 174.5
[M-H]- 342.02072 165.0
[M+NH4]+ 361.06182 170.1
[M+K]+ 381.99116 164.3
[M+H-H2O]+ 326.02526 155.6
[M+HCOO]- 388.02620 176.3
[M+CH3COO]- 402.04185 206.0
[M+Na-2H]- 364.00267 165.9
[M]+ 343.02745 188.1
[M]- 343.02855 188.1
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.