CID 1113545

N-(5-(2,5-dichlorobenzyl)-1,3-thiazol-2-yl)-2-nitrobenzamide

Structural Information

Molecular Formula
C17H11Cl2N3O3S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=NC=C(S2)CC3=C(C=CC(=C3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H11Cl2N3O3S/c18-11-5-6-14(19)10(7-11)8-12-9-20-17(26-12)21-16(23)13-3-1-2-4-15(13)22(24)25/h1-7,9H,8H2,(H,20,21,23)
InChIKey
YEDLBWGQVTXRPL-UHFFFAOYSA-N
Compound name
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.9898 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.99708 191.3
[M+Na]+ 429.97902 198.4
[M-H]- 405.98252 199.5
[M+NH4]+ 425.02362 202.7
[M+K]+ 445.95296 187.5
[M+H-H2O]+ 389.98706 188.4
[M+HCOO]- 451.98800 201.7
[M+CH3COO]- 466.00365 212.9
[M+Na-2H]- 427.96447 192.0
[M]+ 406.98925 194.8
[M]- 406.99035 194.8
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.