CID 493749

Schembl7696582

Structural Information

Molecular Formula
C15H12BrN5
SMILES
C1=CC=C(C=C1)CCN2C(=C(C3=C(N=CN=C32)N)C#N)Br
InChI
InChI=1S/C15H12BrN5/c16-13-11(8-17)12-14(18)19-9-20-15(12)21(13)7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,18,19,20)
InChIKey
BUTTUKUZVAAYGY-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

341.02762 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.03490 168.1
[M+Na]+ 364.01684 182.9
[M-H]- 340.02034 171.2
[M+NH4]+ 359.06144 181.8
[M+K]+ 379.99078 168.0
[M+H-H2O]+ 324.02488 157.9
[M+HCOO]- 386.02582 186.2
[M+CH3COO]- 400.04147 179.2
[M+Na-2H]- 362.00229 173.3
[M]+ 341.02707 180.7
[M]- 341.02817 180.7
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