CID 505776

Schembl4593677

Structural Information

Molecular Formula
C14H6ClN3O2
SMILES
C1=CC2=C(N=C1)N=C3C(=O)C4=C(N3C2=O)C=CC(=C4)Cl
InChI
InChI=1S/C14H6ClN3O2/c15-7-3-4-10-9(6-7)11(19)13-17-12-8(2-1-5-16-12)14(20)18(10)13/h1-6H
InChIKey
RLMFTPUHPDJABP-UHFFFAOYSA-N
Compound name
14-chloro-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

283.01486 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02214 160.3
[M+Na]+ 306.00408 175.1
[M-H]- 282.00758 163.8
[M+NH4]+ 301.04868 178.2
[M+K]+ 321.97802 167.8
[M+H-H2O]+ 266.01212 152.0
[M+HCOO]- 328.01306 175.1
[M+CH3COO]- 342.02871 173.1
[M+Na-2H]- 303.98953 167.4
[M]+ 283.01431 165.8
[M]- 283.01541 165.8
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