CID 6476969

4-amino-6-bromo-7-[(e)-cinnamyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C16H12BrN5
SMILES
C1=CC=C(C=C1)/C=C/CN2C(=C(C3=C(N=CN=C32)N)C#N)Br
InChI
InChI=1S/C16H12BrN5/c17-14-12(9-18)13-15(19)20-10-21-16(13)22(14)8-4-7-11-5-2-1-3-6-11/h1-7,10H,8H2,(H2,19,20,21)/b7-4+
InChIKey
CRJRLJXUACUCEF-QPJJXVBHSA-N
Compound name
4-amino-6-bromo-7-[(E)-3-phenylprop-2-enyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.02762 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.03490 172.5
[M+Na]+ 376.01684 187.3
[M-H]- 352.02034 175.5
[M+NH4]+ 371.06144 185.8
[M+K]+ 391.99078 171.6
[M+H-H2O]+ 336.02488 162.1
[M+HCOO]- 398.02582 190.5
[M+CH3COO]- 412.04147 183.2
[M+Na-2H]- 374.00229 177.1
[M]+ 353.02707 184.7
[M]- 353.02817 184.7
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

No patent data available for this compound.