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]+ 396.10124 192.9
[M+Na]+ 418.08318 198.4
[M-H]- 394.08668 201.8
[M+NH4]+ 413.12778 203.2
[M+K]+ 434.05712 188.5
[M+H-H2O]+ 378.09122 187.8
[M+HCOO]- 440.09216 212.4
[M+CH3COO]- 454.10781 215.3
[M+Na-2H]- 416.06863 194.0
[M]+ 395.09341 194.3
[M]- 395.09451 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.