CID 45053371

3-{(5e)-4-oxo-2-thioxo-5-[(2e)-2-(1,3,3-trimethyl-1,3-dihydro-2h-indol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl}benzoic acid

Structural Information

Molecular Formula
C23H20N2O3S2
SMILES
CC\1(C2=CC=CC=C2N(/C1=C/C=C/3\C(=O)N(C(=S)S3)C4=CC=CC(=C4)C(=O)O)C)C
InChI
InChI=1S/C23H20N2O3S2/c1-23(2)16-9-4-5-10-17(16)24(3)19(23)12-11-18-20(26)25(22(29)30-18)15-8-6-7-14(13-15)21(27)28/h4-13H,1-3H3,(H,27,28)/b18-11+,19-12+
InChIKey
JNKCSQFMRXPTGK-GDAWTGGTSA-N
Compound name
3-[(5E)-4-oxo-2-sulfanylidene-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.09152 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.09880 202.9
[M+Na]+ 459.08074 213.1
[M-H]- 435.08424 210.2
[M+NH4]+ 454.12534 217.3
[M+K]+ 475.05468 204.9
[M+H-H2O]+ 419.08878 198.1
[M+HCOO]- 481.08972 209.4
[M+CH3COO]- 495.10537 211.8
[M+Na-2H]- 457.06619 196.3
[M]+ 436.09097 205.7
[M]- 436.09207 205.7
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

No patent data available for this compound.