CID 5271000

Schembl7677236

Structural Information

Molecular Formula
C20H21N3O4S
SMILES
CN(CCO)CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC(=C(C=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C20H21N3O4S/c1-22(9-10-24)12-14-3-5-15(6-4-14)17-13-28-20(21-17)16-7-8-19(27-2)18(11-16)23(25)26/h3-8,11,13,24H,9-10,12H2,1-2H3
InChIKey
QKNGSAUBLGASOW-UHFFFAOYSA-N
Compound name
2-[[4-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methyl-methylamino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

399.12527 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13255 193.1
[M+Na]+ 422.11449 198.0
[M-H]- 398.11799 201.9
[M+NH4]+ 417.15909 203.5
[M+K]+ 438.08843 189.4
[M+H-H2O]+ 382.12253 187.9
[M+HCOO]- 444.12347 212.3
[M+CH3COO]- 458.13912 217.6
[M+Na-2H]- 420.09994 194.4
[M]+ 399.12472 196.1
[M]- 399.12582 196.1
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.