CID 508101

Schembl6785052

Structural Information

Molecular Formula
C17H14N2O4S2
SMILES
CC1=CN=C(C=C1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C17H14N2O4S2/c1-10-2-4-12(18-9-10)13-5-3-11(23-13)8-14-16(22)19(17(24)25-14)7-6-15(20)21/h2-5,8-9H,6-7H2,1H3,(H,20,21)
InChIKey
RFLOFTCFNZOEEX-UHFFFAOYSA-N
Compound name
3-[5-[[5-(5-methylpyridin-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

374.0395 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.04678 186.3
[M+Na]+ 397.02872 196.2
[M-H]- 373.03222 194.0
[M+NH4]+ 392.07332 198.7
[M+K]+ 413.00266 190.7
[M+H-H2O]+ 357.03676 180.9
[M+HCOO]- 419.03770 195.7
[M+CH3COO]- 433.05335 209.9
[M+Na-2H]- 395.01417 179.8
[M]+ 374.03895 190.4
[M]- 374.04005 190.4
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.