CID 493744

Schembl7701563

Structural Information

Molecular Formula
C15H14BrN5O
SMILES
CC1=CC=C(C=C1)CN2C(=C(C3=C(N=CN=C32)N)C(=O)N)Br
InChI
InChI=1S/C15H14BrN5O/c1-8-2-4-9(5-3-8)6-21-12(16)10(14(18)22)11-13(17)19-7-20-15(11)21/h2-5,7H,6H2,1H3,(H2,18,22)(H2,17,19,20)
InChIKey
ZKRRPOSNZDWCJE-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-[(4-methylphenyl)methyl]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 173.9
[M+Na]+ 382.02740 187.1
[M-H]- 358.03090 180.7
[M+NH4]+ 377.07200 188.8
[M+K]+ 398.00134 173.5
[M+H-H2O]+ 342.03544 170.7
[M+HCOO]- 404.03638 193.6
[M+CH3COO]- 418.05203 186.6
[M+Na-2H]- 380.01285 178.0
[M]+ 359.03763 193.1
[M]- 359.03873 193.1
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.