CID 129981795

7-bromo-4-chloro-6-methyl-5h-pyrrolo[3,2-d]pyrimidine

Structural Information

Molecular Formula
C7H5BrClN3
SMILES
CC1=C(C2=C(N1)C(=NC=N2)Cl)Br
InChI
InChI=1S/C7H5BrClN3/c1-3-4(8)5-6(12-3)7(9)11-2-10-5/h2,12H,1H3
InChIKey
BWRXYAXWPNRMPW-UHFFFAOYSA-N
Compound name
7-bromo-4-chloro-6-methyl-5H-pyrrolo[3,2-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.93555 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.942826 138.3
[M+Na]+ 267.924768 155.2
[M-H]- 243.928274 141.6
[M+NH4]+ 262.969373 159.4
[M+K]+ 283.898708 141.6
[M+H-H2O]+ 227.932810 138.5
[M+HCOO]- 289.933751 153.5
[M+CH3COO]- 303.949401 154.0
[M+Na-2H]- 265.910216 147.0
[M]+ 244.93500142 159.6
[M]- 244.93609858 159.6
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

No patent data available for this compound.