CID 493742

Schembl7695781

Structural Information

Molecular Formula
C14H9Br2N5
SMILES
C1=CC(=CC=C1CN2C(=C(C3=C(N=CN=C32)N)C#N)Br)Br
InChI
InChI=1S/C14H9Br2N5/c15-9-3-1-8(2-4-9)6-21-12(16)10(5-17)11-13(18)19-7-20-14(11)21/h1-4,7H,6H2,(H2,18,19,20)
InChIKey
UEYLQFONZLYUNX-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-[(4-bromophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.92245 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.92973 155.2
[M+Na]+ 427.91167 169.1
[M-H]- 403.91517 158.3
[M+NH4]+ 422.95627 167.9
[M+K]+ 443.88561 151.7
[M+H-H2O]+ 387.91971 154.5
[M+HCOO]- 449.92065 171.1
[M+CH3COO]- 463.93630 166.3
[M+Na-2H]- 425.89712 160.7
[M]+ 404.92190 182.3
[M]- 404.92300 182.3
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