CID 3034936

63123-22-8

Structural Information

Molecular Formula
C14H14N2O4S4
SMILES
CCN\1C2=CC=CC=C2S/C1=C\3/C(=O)N(C(=S)S3)CCS(=O)(=O)O
InChI
InChI=1S/C14H14N2O4S4/c1-2-15-9-5-3-4-6-10(9)22-13(15)11-12(17)16(14(21)23-11)7-8-24(18,19)20/h3-6H,2,7-8H2,1H3,(H,18,19,20)/b13-11-
InChIKey
GGHDIYKCZSGHKB-QBFSEMIESA-N
Compound name
2-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

401.98364 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.99092 190.8
[M+Na]+ 424.97286 197.4
[M+NH4]+ 420.01746 196.4
[M+K]+ 440.94680 189.4
[M-H]- 400.97636 190.5
[M+Na-2H]- 422.95831 189.4
[M]+ 401.98309 193.1
[M]- 401.98419 193.1
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.