CID 3072365

142307-19-5

Structural Information

Molecular Formula
C24H22N3OS3
SMILES
CCN1/C(=C\2/CCC[N+]3=C2SC4=CC=CC=C43)/S/C(=C/5\N(C6=CC=CC=C6S5)C)/C1=O
InChI
InChI=1S/C24H22N3OS3/c1-3-26-21(28)20(24-25(2)16-10-4-6-12-18(16)30-24)31-22(26)15-9-8-14-27-17-11-5-7-13-19(17)29-23(15)27/h4-7,10-13H,3,8-9,14H2,1-2H3/q+1/b24-20+
InChIKey
AAEWQWFFDZXEPP-HIXSDJFHSA-N
Compound name
(2E,5E)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0925 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.09978 208.0
[M+Na]+ 487.08172 221.9
[M-H]- 463.08522 218.0
[M+NH4]+ 482.12632 223.1
[M+K]+ 503.05566 208.4
[M+H-H2O]+ 447.08976 207.5
[M+HCOO]- 509.09070 212.5
[M+CH3COO]- 523.10635 217.3
[M+Na-2H]- 485.06717 205.5
[M]+ 464.09195 211.4
[M]- 464.09305 211.4
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.