CID 91663892

1630906-40-9

Structural Information

Molecular Formula
C12H13BrClN3O
SMILES
C1CC(CCC1N2C=C(C3=CN=C(N=C32)Cl)Br)O
InChI
InChI=1S/C12H13BrClN3O/c13-10-6-17(7-1-3-8(18)4-2-7)11-9(10)5-15-12(14)16-11/h5-8,18H,1-4H2
InChIKey
VLPKMHQJURMLAN-UHFFFAOYSA-N
Compound name
4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

328.99304 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.00032 169.0
[M+Na]+ 351.98226 174.0
[M+NH4]+ 347.02686 173.7
[M+K]+ 367.95620 174.0
[M-H]- 327.98576 169.9
[M+Na-2H]- 349.96771 171.5
[M]+ 328.99249 169.0
[M]- 328.99359 169.0
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

patents stripe