CID 493740

Schembl7698530

Structural Information

Molecular Formula
C14H9BrClN5
SMILES
C1=CC(=CC(=C1)Cl)CN2C(=C(C3=C(N=CN=C32)N)C#N)Br
InChI
InChI=1S/C14H9BrClN5/c15-12-10(5-17)11-13(18)19-7-20-14(11)21(12)6-8-2-1-3-9(16)4-8/h1-4,7H,6H2,(H2,18,19,20)
InChIKey
PMABTRCHOPHKHO-UHFFFAOYSA-N
Compound name
4-amino-6-bromo-7-[(3-chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

360.973 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.98028 170.7
[M+Na]+ 383.96222 187.6
[M-H]- 359.96572 174.0
[M+NH4]+ 379.00682 184.7
[M+K]+ 399.93616 171.4
[M+H-H2O]+ 343.97026 161.0
[M+HCOO]- 405.97120 185.0
[M+CH3COO]- 419.98685 182.1
[M+Na-2H]- 381.94767 175.2
[M]+ 360.97245 185.0
[M]- 360.97355 185.0
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