CID 369024

Nsc640553

Structural Information

Molecular Formula
C20H17N3O4S
SMILES
CC1=C(SC(=N1)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C=CC3=CC=C(C=C3)OC
InChI
InChI=1S/C20H17N3O4S/c1-13-19(18(24)12-5-14-3-10-17(27-2)11-4-14)28-20(21-13)22-15-6-8-16(9-7-15)23(25)26/h3-12H,1-2H3,(H,21,22)
InChIKey
OHGLCSVSLZEULT-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.09396 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.101236 192.9
[M+Na]+ 418.083178 198.4
[M-H]- 394.086684 201.8
[M+NH4]+ 413.127783 203.2
[M+K]+ 434.057118 188.5
[M+H-H2O]+ 378.091220 187.8
[M+HCOO]- 440.092161 212.4
[M+CH3COO]- 454.107811 215.3
[M+Na-2H]- 416.068626 194.0
[M]+ 395.09341142 194.3
[M]- 395.09450858 194.3
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.