CID 2648225

Rhodanine derivative, 49

Structural Information

Molecular Formula
C18H13NO3S2
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C18H13NO3S2/c20-16(21)11-19-17(22)15(24-18(19)23)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-
InChIKey
MZRQRBAXYNSSEV-GDNBJRDFSA-N
Compound name
2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

355.0337 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.04098 181.2
[M+Na]+ 378.02292 189.6
[M-H]- 354.02642 188.4
[M+NH4]+ 373.06752 194.6
[M+K]+ 393.99686 181.7
[M+H-H2O]+ 338.03096 174.4
[M+HCOO]- 400.03190 190.9
[M+CH3COO]- 414.04755 191.0
[M+Na-2H]- 376.00837 176.9
[M]+ 355.03315 181.7
[M]- 355.03425 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe