CID 493754

Schembl7701581

Structural Information

Molecular Formula
C16H14BrN5
SMILES
C1=CC=C(C=C1)CCCN2C(=C(C3=C(N=CN=C32)N)C#N)Br
InChI
InChI=1S/C16H14BrN5/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/h1-3,5-6,10H,4,7-8H2,(H2,19,20,21)
InChIKey
HMXAWFUIXTUQHK-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-(3-phenylpropyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

355.04327 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.05055 171.9
[M+Na]+ 378.03249 186.4
[M-H]- 354.03599 174.8
[M+NH4]+ 373.07709 185.1
[M+K]+ 394.00643 171.2
[M+H-H2O]+ 338.04053 161.5
[M+HCOO]- 400.04147 189.7
[M+CH3COO]- 414.05712 182.6
[M+Na-2H]- 376.01794 176.6
[M]+ 355.04272 184.8
[M]- 355.04382 184.8
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