CID 5418133

4-chloro-8-fluoro-5h-pyrimido[5,4-b]indole

Structural Information

Molecular Formula
C10H5ClFN3
SMILES
C1=CC2=C(C=C1F)C3=C(N2)C(=NC=N3)Cl
InChI
InChI=1S/C10H5ClFN3/c11-10-9-8(13-4-14-10)6-3-5(12)1-2-7(6)15-9/h1-4,15H
InChIKey
JJDNZPROOPECEV-UHFFFAOYSA-N
Compound name
4-chloro-8-fluoro-5H-pyrimido[5,4-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

221.01561 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.02289 141.5
[M+Na]+ 244.00483 155.6
[M-H]- 220.00833 141.3
[M+NH4]+ 239.04943 160.5
[M+K]+ 259.97877 148.3
[M+H-H2O]+ 204.01287 133.4
[M+HCOO]- 266.01381 156.4
[M+CH3COO]- 280.02946 154.7
[M+Na-2H]- 241.99028 149.7
[M]+ 221.01506 143.4
[M]- 221.01616 143.4
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

No patent data available for this compound.