CID 6912334

Mkt-077

Structural Information

Molecular Formula
C21H22N3OS2
SMILES
CCN1/C(=C/C2=CC=CC=[N+]2CC)/S/C(=C/3\N(C4=CC=CC=C4S3)C)/C1=O
InChI
InChI=1S/C21H22N3OS2/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21/h6-14H,4-5H2,1-3H3/q+1/b21-19+
InChIKey
QLYHOWIZHHZGPV-XUTLUUPISA-N
Compound name
(2Z,5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

57
References

152
Patents

396.12042 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12770 189.2
[M+Na]+ 419.10964 205.6
[M+NH4]+ 414.15424 198.3
[M+K]+ 435.08358 197.0
[M-H]- 395.11314 195.7
[M+Na-2H]- 417.09509 196.0
[M]+ 396.11987 194.7
[M]- 396.12097 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

No literature data available for this compound.

Patent stripe

patents stripe