CID 57750282

1143534-78-4

Structural Information

Molecular Formula
C13H9BrClN3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CN=C3Cl)Br
InChI
InChI=1S/C13H9BrClN3O2S/c1-8-2-4-9(5-3-8)21(19,20)18-6-10(14)11-12(15)16-7-17-13(11)18/h2-7H,1H3
InChIKey
HUYFCWFTAOFDQD-UHFFFAOYSA-N
Compound name
5-bromo-4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

384.92874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.93602 168.7
[M+Na]+ 407.91796 175.4
[M+NH4]+ 402.96256 172.9
[M+K]+ 423.89190 174.3
[M-H]- 383.92146 169.5
[M+Na-2H]- 405.90341 173.3
[M]+ 384.92819 169.5
[M]- 384.92929 169.5
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