CID 493719

Schembl7697867

Structural Information

Molecular Formula
C14H9BrFN5
SMILES
C1=CC(=CC=C1CN2C(=C(C3=C(N=CN=C32)N)C#N)Br)F
InChI
InChI=1S/C14H9BrFN5/c15-12-10(5-17)11-13(18)19-7-20-14(11)21(12)6-8-1-3-9(16)4-2-8/h1-4,7H,6H2,(H2,18,19,20)
InChIKey
RNRWHNWBNVIVSY-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

345.00253 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.00981 166.7
[M+Na]+ 367.99175 182.6
[M-H]- 343.99525 169.0
[M+NH4]+ 363.03635 180.4
[M+K]+ 383.96569 167.6
[M+H-H2O]+ 327.99979 156.0
[M+HCOO]- 390.00073 184.2
[M+CH3COO]- 404.01638 177.9
[M+Na-2H]- 365.97720 171.1
[M]+ 345.00198 178.5
[M]- 345.00308 178.5
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