CID 3037175

5-(3-methylbenzothiazol-2(3h)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid

Structural Information

Molecular Formula
C13H10N2O3S3
SMILES
CN\1C2=CC=CC=C2S/C1=C/3\C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C13H10N2O3S3/c1-14-7-4-2-3-5-8(7)20-12(14)10-11(18)15(6-9(16)17)13(19)21-10/h2-5H,6H2,1H3,(H,16,17)/b12-10+
InChIKey
RPTCCZCUFYQVQQ-ZRDIBKRKSA-N
Compound name
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

39
Patents

337.98535 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.99263 175.0
[M+Na]+ 360.97457 183.3
[M+NH4]+ 356.01917 181.9
[M+K]+ 376.94851 176.5
[M-H]- 336.97807 175.8
[M+Na-2H]- 358.96002 174.9
[M]+ 337.98480 177.4
[M]- 337.98590 177.4
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

patents stripe