CID 3056285

Brn 5130300

Structural Information

Molecular Formula
C17H10N2O5S
SMILES
C1=CC=C(C=C1)C2=NC(=CC(=O)S2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H10N2O5S/c20-15-10-14(18-16(25-15)11-4-2-1-3-5-11)24-17(21)12-6-8-13(9-7-12)19(22)23/h1-10H
InChIKey
HNXZMQKHIZROCH-UHFFFAOYSA-N
Compound name
(6-oxo-2-phenyl-1,3-thiazin-4-yl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.03104 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.03832 177.8
[M+Na]+ 377.02026 184.5
[M-H]- 353.02376 186.7
[M+NH4]+ 372.06486 187.9
[M+K]+ 392.99420 175.7
[M+H-H2O]+ 337.02830 172.2
[M+HCOO]- 399.02924 196.7
[M+CH3COO]- 413.04489 203.0
[M+Na-2H]- 375.00571 182.7
[M]+ 354.03049 179.0
[M]- 354.03159 179.0
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.