CID 120170

Brn 0258309

Structural Information

Molecular Formula
C15H7NO3S
SMILES
C1=CC=C2C(=C1)C3=NSC4=C(C=CC(=C43)C2=O)C(=O)O
InChI
InChI=1S/C15H7NO3S/c17-13-8-4-2-1-3-7(8)12-11-9(13)5-6-10(15(18)19)14(11)20-16-12/h1-6H,(H,18,19)
InChIKey
UWHFOZFCQLDHQL-UHFFFAOYSA-N
Compound name
8-oxo-14-thia-15-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-12-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

281.01468 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.02196 158.4
[M+Na]+ 304.00390 170.4
[M-H]- 280.00740 162.8
[M+NH4]+ 299.04850 178.4
[M+K]+ 319.97784 165.1
[M+H-H2O]+ 264.01194 152.9
[M+HCOO]- 326.01288 173.4
[M+CH3COO]- 340.02853 171.2
[M+Na-2H]- 301.98935 163.9
[M]+ 281.01413 164.7
[M]- 281.01523 164.7
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

patents stripe