CID 493750

Schembl7696404

Structural Information

Molecular Formula
C15H14BrN5O
SMILES
C1=CC=C(C=C1)CCN2C(=C(C3=C(N=CN=C32)N)C(=O)N)Br
InChI
InChI=1S/C15H14BrN5O/c16-12-10(14(18)22)11-13(17)19-8-20-15(11)21(12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,18,22)(H2,17,19,20)
InChIKey
IQXAEUUDHDXYJO-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

359.03818 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.04546 173.0
[M+Na]+ 382.02740 185.4
[M-H]- 358.03090 179.4
[M+NH4]+ 377.07200 187.6
[M+K]+ 398.00134 171.8
[M+H-H2O]+ 342.03544 169.6
[M+HCOO]- 404.03638 192.7
[M+CH3COO]- 418.05203 185.4
[M+Na-2H]- 380.01285 177.9
[M]+ 359.03763 191.8
[M]- 359.03873 191.8
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

No patent data available for this compound.