CID 6477431

Nsc660019

Structural Information

Molecular Formula
C20H10N4O3S3
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/N3C(=O)/C(=C/C4=CC=C(C=C4)[N+](=O)[O-])/SC3=S)/C#N
InChI
InChI=1S/C20H10N4O3S3/c21-10-13(18-22-15-3-1-2-4-16(15)29-18)11-23-19(25)17(30-20(23)28)9-12-5-7-14(8-6-12)24(26)27/h1-9,11H/b13-11+,17-9-
InChIKey
TWGMZRJSYHTIJB-NMCPTZMASA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.99152 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.99880 225.8
[M+Na]+ 472.98074 236.6
[M-H]- 448.98424 232.3
[M+NH4]+ 468.02534 235.1
[M+K]+ 488.95468 223.0
[M+H-H2O]+ 432.98878 216.8
[M+HCOO]- 494.98972 228.6
[M+CH3COO]- 509.00537 225.9
[M+Na-2H]- 470.96619 222.6
[M]+ 449.99097 219.7
[M]- 449.99207 219.7
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.