CID 6445583

Brn 0622684

Structural Information

Molecular Formula
C12H10N2O4S
SMILES
CC1=C(SC(=N1)/C=C/C2=CC=C(O2)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C12H10N2O4S/c1-7-12(8(2)15)19-10(13-7)5-3-9-4-6-11(18-9)14(16)17/h3-6H,1-2H3/b5-3+
InChIKey
JLMDCRSVWZKFHH-HWKANZROSA-N
Compound name
1-[4-methyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-thiazol-5-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.03613 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04341 162.8
[M+Na]+ 301.02535 172.4
[M-H]- 277.02885 170.8
[M+NH4]+ 296.06995 179.8
[M+K]+ 316.99929 166.0
[M+H-H2O]+ 261.03339 161.3
[M+HCOO]- 323.03433 184.3
[M+CH3COO]- 337.04998 189.5
[M+Na-2H]- 299.01080 164.4
[M]+ 278.03558 167.4
[M]- 278.03668 167.4
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.