CID 44228967

4-chloro-7-(p-toluenesulfonyl)-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

2435
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 167.0
[M+Na]+ 330.00744 181.1
[M-H]- 306.01094 172.5
[M+NH4]+ 325.05204 182.7
[M+K]+ 345.98138 174.6
[M+H-H2O]+ 290.01548 159.8
[M+HCOO]- 352.01642 179.3
[M+CH3COO]- 366.03207 179.7
[M+Na-2H]- 327.99289 171.8
[M]+ 307.01767 174.6
[M]- 307.01877 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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