CID 170527

Schembl8606929

Structural Information

Molecular Formula
C13H10N2O3S3
SMILES
CN1C2=CC=CC=C2SC1=C3C(=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)
InChIKey
RPTCCZCUFYQVQQ-UHFFFAOYSA-N
Compound name
2-[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
4
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 174.5
[M+Na]+ 360.97457 185.1
[M-H]- 336.97807 178.1
[M+NH4]+ 356.01917 190.7
[M+K]+ 376.94851 178.0
[M+H-H2O]+ 320.98261 171.4
[M+HCOO]- 382.98355 177.1
[M+CH3COO]- 396.99920 184.3
[M+Na-2H]- 358.96002 169.3
[M]+ 337.98480 175.8
[M]- 337.98590 175.8
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