CID 493739

Schembl7699720

Structural Information

Molecular Formula
C14H11BrClN5O
SMILES
C1=CC(=CC=C1CN2C(=C(C3=C(N=CN=C32)N)C(=O)N)Br)Cl
InChI
InChI=1S/C14H11BrClN5O/c15-11-9(13(18)22)10-12(17)19-6-20-14(10)21(11)5-7-1-3-8(16)4-2-7/h1-4,6H,5H2,(H2,18,22)(H2,17,19,20)
InChIKey
SZFRDAZQFJACQW-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-[(4-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

378.98355 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.99083 174.5
[M+Na]+ 401.97277 189.1
[M-H]- 377.97627 181.3
[M+NH4]+ 397.01737 189.5
[M+K]+ 417.94671 174.2
[M+H-H2O]+ 361.98081 171.9
[M+HCOO]- 423.98175 190.1
[M+CH3COO]- 437.99740 187.4
[M+Na-2H]- 399.95822 178.8
[M]+ 378.98300 195.3
[M]- 378.98410 195.3
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