CID 66570709

4-chloro-5-iodo-2-methyl-7h-pyrrolo[2,3-d]pyrimidine

Structural Information

Molecular Formula
C7H5ClIN3
SMILES
CC1=NC2=C(C(=CN2)I)C(=N1)Cl
InChI
InChI=1S/C7H5ClIN3/c1-3-11-6(8)5-4(9)2-10-7(5)12-3/h2H,1H3,(H,10,11,12)
InChIKey
PLKRSMDMXVKCAM-UHFFFAOYSA-N
Compound name
4-chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

292.92166 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.92894 132.7
[M+Na]+ 315.91088 139.1
[M-H]- 291.91438 126.2
[M+NH4]+ 310.95548 147.5
[M+K]+ 331.88482 139.6
[M+H-H2O]+ 275.91892 122.9
[M+HCOO]- 337.91986 145.1
[M+CH3COO]- 351.93551 142.7
[M+Na-2H]- 313.89633 128.9
[M]+ 292.92111 133.1
[M]- 292.92221 133.1
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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