CID 135499150

Nsc640338

Structural Information

Molecular Formula
C28H26N6O3S
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)N(C)C
InChI
InChI=1S/C28H26N6O3S/c1-19-26(38-28(29-19)30-22-12-16-24(17-13-22)34(36)37)25(31-32-27(35)21-7-5-4-6-8-21)18-11-20-9-14-23(15-10-20)33(2)3/h4-18H,1-3H3,(H,29,30)(H,32,35)/b18-11+,31-25+
InChIKey
PMLZTTJCGDDWEM-LJQKCBRLSA-N
Compound name
N-[(E)-[(E)-3-[4-(dimethylamino)phenyl]-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

526.1787 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.18598 224.6
[M+Na]+ 549.16792 225.0
[M-H]- 525.17142 237.6
[M+NH4]+ 544.21252 228.8
[M+K]+ 565.14186 215.4
[M+H-H2O]+ 509.17596 216.3
[M+HCOO]- 571.17690 246.0
[M+CH3COO]- 585.19255 251.4
[M+Na-2H]- 547.15337 226.3
[M]+ 526.17815 224.1
[M]- 526.17925 224.1
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.