CID 1113545

301175-57-5

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]+ 407.997076 191.3
[M+Na]+ 429.979018 198.4
[M-H]- 405.982524 199.5
[M+NH4]+ 425.023623 202.7
[M+K]+ 445.952958 187.5
[M+H-H2O]+ 389.987060 188.4
[M+HCOO]- 451.988001 201.7
[M+CH3COO]- 466.003651 212.9
[M+Na-2H]- 427.964466 192.0
[M]+ 406.98925142 194.8
[M]- 406.99034858 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.