CID 14809281

6-chloro-7-iodo-7-deazapurine

Structural Information

Molecular Formula
C6H3ClIN3
SMILES
C1=C(C2=C(N1)N=CN=C2Cl)I
InChI
InChI=1S/C6H3ClIN3/c7-5-4-3(8)1-9-6(4)11-2-10-5/h1-2H,(H,9,10,11)
InChIKey
CBWBJFJMNBPWAL-UHFFFAOYSA-N
Compound name
4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1337
Patents

278.906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.91328 128.2
[M+Na]+ 301.89522 134.1
[M-H]- 277.89872 121.4
[M+NH4]+ 296.93982 143.2
[M+K]+ 317.86916 134.8
[M+H-H2O]+ 261.90326 118.2
[M+HCOO]- 323.90420 140.9
[M+CH3COO]- 337.91985 138.3
[M+Na-2H]- 299.88067 125.6
[M]+ 278.90545 127.8
[M]- 278.90655 127.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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