CID 73011466

34431-79-3

Structural Information

Molecular Formula
C17H16N2O3S3
SMILES
CCN\1C2=CC=CC=C2S/C1=C\C(=C/3\C(=O)N(C(=S)S3)CC(=O)O)\C
InChI
InChI=1S/C17H16N2O3S3/c1-3-18-11-6-4-5-7-12(11)24-13(18)8-10(2)15-16(22)19(9-14(20)21)17(23)25-15/h4-8H,3,9H2,1-2H3,(H,20,21)/b13-8-,15-10-
InChIKey
HDPBBRXFKOXJEB-BXCQWJFKSA-N
Compound name
2-[(5Z)-5-[(1Z)-1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-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

392.03232 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03960 189.8
[M+Na]+ 415.02154 196.9
[M+NH4]+ 410.06614 195.6
[M+K]+ 430.99548 190.0
[M-H]- 391.02504 189.9
[M+Na-2H]- 413.00699 188.7
[M]+ 392.03177 191.8
[M]- 392.03287 191.8
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.