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 164.0
[M+Na]+ 351.98226 177.6
[M-H]- 327.98576 169.4
[M+NH4]+ 347.02686 181.4
[M+K]+ 367.95620 164.0
[M+H-H2O]+ 311.99030 162.8
[M+HCOO]- 373.99124 175.0
[M+CH3COO]- 388.00689 177.0
[M+Na-2H]- 349.96771 168.5
[M]+ 328.99249 182.5
[M]- 328.99359 182.5
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