CID 135485835

142307-40-2

Structural Information

Molecular Formula
C23H22N3O2S2
SMILES
CCN1/C(=C/C2=[N+](C3=CC=CC=C3O2)CC)/S/C(=C/4\N(C5=CC=CC=C5S4)C)/C1=O
InChI
InChI=1S/C23H22N3O2S2/c1-4-25-15-10-6-8-12-17(15)28-19(25)14-20-26(5-2)22(27)21(30-20)23-24(3)16-11-7-9-13-18(16)29-23/h6-14H,4-5H2,1-3H3/q+1/b23-21+
InChIKey
CFBPIPJADXXVRO-XTQSDGFTSA-N
Compound name
(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.11536 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.12264 206.2
[M+Na]+ 459.10458 220.7
[M-H]- 435.10808 217.7
[M+NH4]+ 454.14918 220.2
[M+K]+ 475.07852 208.7
[M+H-H2O]+ 419.11262 204.2
[M+HCOO]- 481.11356 217.7
[M+CH3COO]- 495.12921 217.1
[M+Na-2H]- 457.09003 202.8
[M]+ 436.11481 214.0
[M]- 436.11591 214.0
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.