CID 168010330

Aulosirazole c

Structural Information

Molecular Formula
C13H7NO6S
SMILES
COC1=NSC2=C1C(=O)C3=C(C=CC(=C3C2=O)C(=O)O)O
InChI
InChI=1S/C13H7NO6S/c1-20-12-8-9(16)7-5(15)3-2-4(13(18)19)6(7)10(17)11(8)21-14-12/h2-3,15H,1H3,(H,18,19)
InChIKey
NTXPGPUNJDYDFF-UHFFFAOYSA-N
Compound name
5-hydroxy-3-methoxy-4,9-dioxobenzo[f][1,2]benzothiazole-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.99942 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.00670 161.4
[M+Na]+ 327.98864 172.6
[M-H]- 303.99214 164.3
[M+NH4]+ 323.03324 178.6
[M+K]+ 343.96258 168.9
[M+H-H2O]+ 287.99668 156.8
[M+HCOO]- 349.99762 174.8
[M+CH3COO]- 364.01327 199.2
[M+Na-2H]- 325.97409 162.9
[M]+ 304.99887 167.6
[M]- 304.99997 167.6
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

No patent data available for this compound.