CID 1246059

Imr-1

Structural Information

Molecular Formula
C15H15NO5S2
SMILES
CCOC(=O)COC1=C(C=C(C=C1)/C=C/2\C(=O)NC(=S)S2)OC
InChI
InChI=1S/C15H15NO5S2/c1-3-20-13(17)8-21-10-5-4-9(6-11(10)19-2)7-12-14(18)16-15(22)23-12/h4-7H,3,8H2,1-2H3,(H,16,18,22)/b12-7+
InChIKey
QHPJWPQRZMBKTG-KPKJPENVSA-N
Compound name
ethyl 2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

353.03915 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04643 178.9
[M+Na]+ 376.02837 186.3
[M-H]- 352.03187 182.6
[M+NH4]+ 371.07297 192.4
[M+K]+ 392.00231 180.5
[M+H-H2O]+ 336.03641 172.6
[M+HCOO]- 398.03735 188.2
[M+CH3COO]- 412.05300 205.2
[M+Na-2H]- 374.01382 174.2
[M]+ 353.03860 183.4
[M]- 353.03970 183.4
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