CID 1349337

2-methyl-3-(5-{(z)-[4-oxo-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid

Structural Information

Molecular Formula
C19H15NO4S2
SMILES
CC1=C(C=CC=C1C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=S)S3)CC=C
InChI
InChI=1S/C19H15NO4S2/c1-3-9-20-17(21)16(26-19(20)25)10-12-7-8-15(24-12)13-5-4-6-14(11(13)2)18(22)23/h3-8,10H,1,9H2,2H3,(H,22,23)/b16-10-
InChIKey
MTIAVGJDWUUACF-YBEGLDIGSA-N
Compound name
2-methyl-3-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

385.04425 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05153 190.6
[M+Na]+ 408.03347 200.6
[M-H]- 384.03697 199.6
[M+NH4]+ 403.07807 204.1
[M+K]+ 424.00741 194.2
[M+H-H2O]+ 368.04151 185.9
[M+HCOO]- 430.04245 200.7
[M+CH3COO]- 444.05810 213.6
[M+Na-2H]- 406.01892 183.1
[M]+ 385.04370 194.7
[M]- 385.04480 194.7
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

patents stripe