CID 1918931

Schembl14859684

Structural Information

Molecular Formula
C17H12N2O6S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C17H12N2O6S2/c20-15(21)6-7-18-16(22)14(27-17(18)26)9-12-4-5-13(25-12)10-2-1-3-11(8-10)19(23)24/h1-5,8-9H,6-7H2,(H,20,21)/b14-9+
InChIKey
YDVVFXGGKIVZLQ-NTEUORMPSA-N
Compound name
3-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

404.01367 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02095 194.1
[M+Na]+ 427.00289 200.3
[M-H]- 403.00639 202.5
[M+NH4]+ 422.04749 204.6
[M+K]+ 442.97683 191.1
[M+H-H2O]+ 387.01093 192.6
[M+HCOO]- 449.01187 205.0
[M+CH3COO]- 463.02752 208.2
[M+Na-2H]- 424.98834 191.5
[M]+ 404.01312 194.7
[M]- 404.01422 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe