CID 44228967

4-chloro-7-tosyl-7h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula
C13H10ClN3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2N=CN=C3Cl
InChI
InChI=1S/C13H10ClN3O2S/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
BTOJSYRZQZOMOK-UHFFFAOYSA-N
Compound name
4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2395
Patents

307.01822 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.02550 166.5
[M+Na]+ 330.00744 183.0
[M+NH4]+ 325.05204 174.5
[M+K]+ 345.98138 175.3
[M-H]- 306.01094 169.0
[M+Na-2H]- 327.99289 174.7
[M]+ 307.01767 170.5
[M]- 307.01877 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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