CID 388514

Nsc683498

Structural Information

Molecular Formula
C12H8ClN3O3S
SMILES
C1C2C3=NOC(=O)N3C4=C(C=C(C=C4)Cl)C(=O)N2CS1
InChI
InChI=1S/C12H8ClN3O3S/c13-6-1-2-8-7(3-6)11(17)15-5-20-4-9(15)10-14-19-12(18)16(8)10/h1-3,9H,4-5H2
InChIKey
FUZDMGFZNWZZSV-UHFFFAOYSA-N
Compound name
15-chloro-4-oxa-9-thia-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),5,14,16-tetraene-3,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.9975 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.00478 165.6
[M+Na]+ 331.98672 179.0
[M-H]- 307.99022 171.5
[M+NH4]+ 327.03132 183.1
[M+K]+ 347.96066 177.9
[M+H-H2O]+ 291.99476 159.7
[M+HCOO]- 353.99570 174.3
[M+CH3COO]- 368.01135 177.8
[M+Na-2H]- 329.97217 166.6
[M]+ 308.99695 169.7
[M]- 308.99805 169.7
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

No patent data available for this compound.