CID 109904

Einecs 269-453-1

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 171.2
[M+Na]+ 348.03012 182.3
[M-H]- 324.03362 174.7
[M+NH4]+ 343.07472 187.3
[M+K]+ 364.00406 176.9
[M+H-H2O]+ 308.03816 164.3
[M+HCOO]- 370.03910 182.6
[M+CH3COO]- 384.05475 182.3
[M+Na-2H]- 346.01557 179.2
[M]+ 325.04035 176.8
[M]- 325.04145 176.8
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.