CID 5478629

Nsc657718

Structural Information

Molecular Formula
C19H14NOS2
SMILES
CC1=CC=C(C=C1)/C=C\2/C(=O)[N+]3=C(S2)SC=C3C4=CC=CC=C4
InChI
InChI=1S/C19H14NOS2/c1-13-7-9-14(10-8-13)11-17-18(21)20-16(12-22-19(20)23-17)15-5-3-2-4-6-15/h2-12H,1H3/q+1/b17-11-
InChIKey
LLDSFSVXWQFHFS-BOPFTXTBSA-N
Compound name
(6Z)-6-[(4-methylphenyl)methylidene]-3-phenyl-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.05167 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05895 179.6
[M+Na]+ 359.04089 191.0
[M-H]- 335.04439 190.5
[M+NH4]+ 354.08549 197.8
[M+K]+ 375.01483 178.5
[M+H-H2O]+ 319.04893 176.5
[M+HCOO]- 381.04987 193.0
[M+CH3COO]- 395.06552 191.4
[M+Na-2H]- 357.02634 179.0
[M]+ 336.05112 181.6
[M]- 336.05222 181.6
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.