CID 109904

68239-60-1

Structural Information

Molecular Formula
C17H11NO4S
SMILES
CC1=NC2=C(C=CC3=C2C(=C1)C4=CC=CC=C4C3=O)S(=O)(=O)O
InChI
InChI=1S/C17H11NO4S/c1-9-8-13-10-4-2-3-5-11(10)17(19)12-6-7-14(23(20,21)22)16(18-9)15(12)13/h2-8H,1H3,(H,20,21,22)
InChIKey
YWVBEIADCVGBHU-UHFFFAOYSA-N
Compound name
15-methyl-8-oxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene-12-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0409 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04818 170.4
[M+Na]+ 348.03012 186.0
[M+NH4]+ 343.07472 178.9
[M+K]+ 364.00406 177.0
[M-H]- 324.03362 172.3
[M+Na-2H]- 346.01557 175.5
[M]+ 325.04035 173.9
[M]- 325.04145 173.9
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.