CID 6507933

Brn 0580967

Structural Information

Molecular Formula
C14H13N3O5S
SMILES
CC1=C(SC(=N1)/C=C/C2=CC=C(O2)[N+](=O)[O-])/C(=N\OC(=O)C)/C
InChI
InChI=1S/C14H13N3O5S/c1-8-14(9(2)16-22-10(3)18)23-12(15-8)6-4-11-5-7-13(21-11)17(19)20/h4-7H,1-3H3/b6-4+,16-9-
InChIKey
BTSCLWGSJKEMPB-IXGNKIAJSA-N
Compound name
[(Z)-1-[4-methyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-thiazol-5-yl]ethylideneamino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.0576 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.06488 179.0
[M+Na]+ 358.04682 186.7
[M-H]- 334.05032 188.0
[M+NH4]+ 353.09142 193.6
[M+K]+ 374.02076 181.0
[M+H-H2O]+ 318.05486 176.3
[M+HCOO]- 380.05580 201.4
[M+CH3COO]- 394.07145 203.5
[M+Na-2H]- 356.03227 180.0
[M]+ 335.05705 184.9
[M]- 335.05815 184.9
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.