CID 88055632

7-bromo-4-chloro-9h-pyrimido[4,5-b]indole

Structural Information

Molecular Formula
C10H5BrClN3
SMILES
C1=CC2=C(C=C1Br)NC3=C2C(=NC=N3)Cl
InChI
InChI=1S/C10H5BrClN3/c11-5-1-2-6-7(3-5)15-10-8(6)9(12)13-4-14-10/h1-4H,(H,13,14,15)
InChIKey
JTKLBFLEKNFYSV-UHFFFAOYSA-N
Compound name
7-bromo-4-chloro-9H-pyrimido[4,5-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

280.93555 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.942826 148.7
[M+Na]+ 303.924768 165.5
[M-H]- 279.928274 152.7
[M+NH4]+ 298.969373 169.2
[M+K]+ 319.898708 151.2
[M+H-H2O]+ 263.932810 148.6
[M+HCOO]- 325.933751 162.8
[M+CH3COO]- 339.949401 163.7
[M+Na-2H]- 301.910216 158.4
[M]+ 280.93500142 170.0
[M]- 280.93609858 170.0
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

patents stripe