CID 505779

Schembl9885126

Structural Information

Molecular Formula
C14H6ClN3O2
SMILES
C1=CC2=C(C(=C1)Cl)C(=O)C3=NC4=C(C=CC=N4)C(=O)N23
InChI
InChI=1S/C14H6ClN3O2/c15-8-4-1-5-9-10(8)11(19)13-17-12-7(3-2-6-16-12)14(20)18(9)13/h1-6H
InChIKey
KLRXUAFMJCMOAO-UHFFFAOYSA-N
Compound name
15-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

0
References

5
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

No literature data available for this compound.

Patent stripe

patents stripe