CID 109543

68133-61-9

Structural Information

Molecular Formula
C18H18N2O4S2
SMILES
CCN1C2=C(C=C(C(=C2)C)C)OC1=CC=C3C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C18H18N2O4S2/c1-4-19-12-7-10(2)11(3)8-13(12)24-15(19)6-5-14-17(23)20(9-16(21)22)18(25)26-14/h5-8H,4,9H2,1-3H3,(H,21,22)
InChIKey
RFQLJIPQTMAKQX-UHFFFAOYSA-N
Compound name
2-[5-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.0708 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07808 195.5
[M+Na]+ 413.06002 204.2
[M+NH4]+ 408.10462 200.4
[M+K]+ 429.03396 199.0
[M-H]- 389.06352 196.5
[M+Na-2H]- 411.04547 193.4
[M]+ 390.07025 197.5
[M]- 390.07135 197.5
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.