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]+ 281.94283 148.7
[M+Na]+ 303.92477 165.5
[M-H]- 279.92827 152.7
[M+NH4]+ 298.96937 169.2
[M+K]+ 319.89871 151.2
[M+H-H2O]+ 263.93281 148.6
[M+HCOO]- 325.93375 162.8
[M+CH3COO]- 339.94940 163.7
[M+Na-2H]- 301.91022 158.4
[M]+ 280.93500 170.0
[M]- 280.93610 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