CID 135493981

Nsc686657

Structural Information

Molecular Formula
C18H15N2O5S
SMILES
COC(=O)/C=C\1/C(=O)N/C(=C(\C(=O)OC)/[N+]2=CC3=CC=CC=C3C=C2)/S1
InChI
InChI=1S/C18H14N2O5S/c1-24-14(21)9-13-16(22)19-17(26-13)15(18(23)25-2)20-8-7-11-5-3-4-6-12(11)10-20/h3-10H,1-2H3/p+1/b13-9-
InChIKey
ULLISMBXENDPEI-LCYFTJDESA-O
Compound name
methyl (2Z)-2-isoquinolin-2-ium-2-yl-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.07016 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.07744 185.8
[M+Na]+ 394.05938 194.7
[M-H]- 370.06288 190.9
[M+NH4]+ 389.10398 197.4
[M+K]+ 410.03332 183.7
[M+H-H2O]+ 354.06742 180.6
[M+HCOO]- 416.06836 200.1
[M+CH3COO]- 430.08401 200.3
[M+Na-2H]- 392.04483 187.7
[M]+ 371.06961 189.7
[M]- 371.07071 189.7
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.