CID 3034936

21584-13-4

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
3
Annotation Hits

0
References

34
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 193.9
[M+Na]+ 424.97286 203.7
[M-H]- 400.97636 195.6
[M+NH4]+ 420.01746 206.8
[M+K]+ 440.94680 194.5
[M+H-H2O]+ 384.98090 191.4
[M+HCOO]- 446.98184 190.7
[M+CH3COO]- 460.99749 212.3
[M+Na-2H]- 422.95831 191.3
[M]+ 401.98309 194.2
[M]- 401.98419 194.2
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.