CID 2856053

N-[5-(4-methoxybenzyl)-1,3-thiazol-2-yl]-4-nitrobenzamide

Structural Information

Molecular Formula
C18H15N3O4S
SMILES
COC1=CC=C(C=C1)CC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O4S/c1-25-15-8-2-12(3-9-15)10-16-11-19-18(26-16)20-17(22)13-4-6-14(7-5-13)21(23)24/h2-9,11H,10H2,1H3,(H,19,20,22)
InChIKey
AMNRPOKASIOSBU-UHFFFAOYSA-N
Compound name
N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.07834 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08562 183.8
[M+Na]+ 392.06756 189.2
[M-H]- 368.07106 192.8
[M+NH4]+ 387.11216 195.2
[M+K]+ 408.04150 180.4
[M+H-H2O]+ 352.07560 178.9
[M+HCOO]- 414.07654 204.0
[M+CH3COO]- 428.09219 209.1
[M+Na-2H]- 390.05301 186.7
[M]+ 369.07779 185.0
[M]- 369.07889 185.0
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.