CID 508114

Schembl6797919

Structural Information

Molecular Formula
C23H17NO4S2
SMILES
CC1=C(C=C(C=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O)C
InChI
InChI=1S/C23H17NO4S2/c1-13-3-4-16(11-14(13)2)19-10-9-18(28-19)12-20-21(25)24(23(29)30-20)17-7-5-15(6-8-17)22(26)27/h3-12H,1-2H3,(H,26,27)
InChIKey
CMVYURLAWKBMHR-UHFFFAOYSA-N
Compound name
4-[5-[[5-(3,4-dimethylphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

435.0599 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.06718 203.6
[M+Na]+ 458.04912 213.9
[M-H]- 434.05262 216.0
[M+NH4]+ 453.09372 214.9
[M+K]+ 474.02306 207.2
[M+H-H2O]+ 418.05716 198.3
[M+HCOO]- 480.05810 213.8
[M+CH3COO]- 494.07375 213.6
[M+Na-2H]- 456.03457 195.8
[M]+ 435.05935 207.8
[M]- 435.06045 207.8
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

patents stripe