CID 135499148

Nsc640336

Structural Information

Molecular Formula
C28H25N5O5S
SMILES
CC1=C(SC(=N1)NC2=CC=C(C=C2)[N+](=O)[O-])/C(=N/NC(=O)C3=CC=CC=C3)/C=C/C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C28H25N5O5S/c1-18-26(39-28(29-18)30-21-11-13-22(14-12-21)33(35)36)23(31-32-27(34)20-7-5-4-6-8-20)15-9-19-10-16-24(37-2)25(17-19)38-3/h4-17H,1-3H3,(H,29,30)(H,32,34)/b15-9+,31-23+
InChIKey
SIZCKXICDRTWFS-YSYZDXPVSA-N
Compound name
N-[(E)-[(E)-3-(3,4-dimethoxyphenyl)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]prop-2-enylidene]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.15765 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.16493 228.7
[M+Na]+ 566.14687 230.0
[M-H]- 542.15037 240.9
[M+NH4]+ 561.19147 232.0
[M+K]+ 582.12081 220.4
[M+H-H2O]+ 526.15491 220.7
[M+HCOO]- 588.15585 249.0
[M+CH3COO]- 602.17150 249.0
[M+Na-2H]- 564.13232 230.1
[M]+ 543.15710 230.5
[M]- 543.15820 230.5
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.