CID 493722

Schembl7695719

Structural Information

Molecular Formula
C14H11BrN6
SMILES
C1=CC(=CC=C1CN2C(=C(C3=C(N=CN=C32)N)C#N)N)Br
InChI
InChI=1S/C14H11BrN6/c15-9-3-1-8(2-4-9)6-21-13(18)10(5-16)11-12(17)19-7-20-14(11)21/h1-4,7H,6,18H2,(H2,17,19,20)
InChIKey
XEDRNECCSKZCDE-UHFFFAOYSA-N
Compound name
4,6-diamino-7-[(4-bromophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

342.02286 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.03014 168.9
[M+Na]+ 365.01208 183.7
[M-H]- 341.01558 171.9
[M+NH4]+ 360.05668 182.1
[M+K]+ 380.98602 168.9
[M+H-H2O]+ 325.02012 158.4
[M+HCOO]- 387.02106 187.4
[M+CH3COO]- 401.03671 179.7
[M+Na-2H]- 362.99753 173.3
[M]+ 342.02231 180.0
[M]- 342.02341 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe