CID 3006214

(3e)-3-[[[2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazol-6-yl]amino]methylene]-2-(ethylamino)-6-methyl-chroman-4-one

Structural Information

Molecular Formula
C26H21N5O6S2
SMILES
CCNC1/C(=C\NC2=CC3=C(C=C2)N=C(S3)SC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])/C(=O)C5=C(O1)C=CC(=C5)C
InChI
InChI=1S/C26H21N5O6S2/c1-3-27-25-18(24(32)17-10-14(2)4-8-21(17)37-25)13-28-15-5-7-19-23(11-15)39-26(29-19)38-22-9-6-16(30(33)34)12-20(22)31(35)36/h4-13,25,27-28H,3H2,1-2H3/b18-13-
InChIKey
HVFACJXACDFFLI-AQTBWJFISA-N
Compound name
(3E)-3-[[[2-(2,4-dinitrophenyl)sulfanyl-1,3-benzothiazol-6-yl]amino]methylidene]-2-(ethylamino)-6-methylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.0933 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.10058 225.0
[M+Na]+ 586.08252 226.2
[M-H]- 562.08602 233.7
[M+NH4]+ 581.12712 227.0
[M+K]+ 602.05646 211.7
[M+H-H2O]+ 546.09056 223.0
[M+HCOO]- 608.09150 235.4
[M+CH3COO]- 622.10715 243.2
[M+Na-2H]- 584.06797 232.8
[M]+ 563.09275 223.8
[M]- 563.09385 223.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.