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
3
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 165.3
[M+Na]+ 337.95522 182.1
[M+NH4]+ 332.99982 174.2
[M+K]+ 353.92916 172.3
[M-H]- 313.95872 168.0
[M+Na-2H]- 335.94067 170.8
[M]+ 314.96545 169.6
[M]- 314.96655 169.6
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