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

40
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 166.9
[M+Na]+ 421.94308 172.9
[M-H]- 397.94658 165.1
[M+NH4]+ 416.98768 177.6
[M+K]+ 437.91702 173.3
[M+H-H2O]+ 381.95112 155.9
[M+HCOO]- 443.95206 179.1
[M+CH3COO]- 457.96771 175.4
[M+Na-2H]- 419.92853 160.9
[M]+ 398.95331 169.7
[M]- 398.95441 169.7
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