CID 58691740

906092-45-3

Structural Information

Molecular Formula
C13H10IN3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=CN=C3I
InChI
InChI=1S/C13H10IN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3
InChIKey
KLDSFRZUPGWQCX-UHFFFAOYSA-N
Compound name
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

398.95386 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.96114 174.8
[M+Na]+ 421.94308 182.1
[M+NH4]+ 416.98768 177.8
[M+K]+ 437.91702 178.5
[M-H]- 397.94658 170.8
[M+Na-2H]- 419.92853 169.8
[M]+ 398.95331 174.2
[M]- 398.95441 174.2
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