CID 5806408

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

Structural Information

Molecular Formula
C10H6ClN3
SMILES
C1=CC=C2C(=C1)C3=C(N2)N=CN=C3Cl
InChI
InChI=1S/C10H6ClN3/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h1-5H,(H,12,13,14)
InChIKey
ZCYULQVZSXKVFP-UHFFFAOYSA-N
Compound name
4-chloro-9H-pyrimido[4,5-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

203.02502 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.03230 138.9
[M+Na]+ 226.01424 152.1
[M-H]- 202.01774 139.7
[M+NH4]+ 221.05884 158.4
[M+K]+ 241.98818 145.2
[M+H-H2O]+ 186.02228 131.6
[M+HCOO]- 248.02322 154.9
[M+CH3COO]- 262.03887 152.3
[M+Na-2H]- 223.99969 148.4
[M]+ 203.02447 141.4
[M]- 203.02557 141.4
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

patents stripe