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 166.1
[M+Na]+ 407.91796 184.0
[M-H]- 383.92146 174.7
[M+NH4]+ 402.96256 183.2
[M+K]+ 423.89190 170.1
[M+H-H2O]+ 367.92600 166.5
[M+HCOO]- 429.92694 177.1
[M+CH3COO]- 443.94259 181.0
[M+Na-2H]- 405.90341 172.6
[M]+ 384.92819 192.5
[M]- 384.92929 192.5
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