CID 139595038

Dtxsid601028532

Structural Information

Molecular Formula
C14H5NO4S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC4=C(S3)C(=O)NC4=O
InChI
InChI=1S/C14H5NO4S2/c16-7-5-3-1-2-4-6(5)8(17)10-9(7)20-11-12(21-10)14(19)15-13(11)18/h1-4H,(H,15,18,19)
InChIKey
GENXICQEJWDMND-UHFFFAOYSA-N
Compound name
11,17-dithia-14-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),3,5,7,12(16)-pentaene-2,9,13,15-tetrone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

314.966 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.97328 162.9
[M+Na]+ 337.95522 179.6
[M-H]- 313.95872 169.0
[M+NH4]+ 332.99982 182.1
[M+K]+ 353.92916 172.1
[M+H-H2O]+ 297.96326 158.6
[M+HCOO]- 359.96420 177.0
[M+CH3COO]- 373.97985 176.6
[M+Na-2H]- 335.94067 169.0
[M]+ 314.96545 172.4
[M]- 314.96655 172.4
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.