CID 1113551

292056-92-9

Structural Information

Molecular Formula
C17H12BrN3O3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=NC=C(S2)CC3=CC=C(C=C3)Br
InChI
InChI=1S/C17H12BrN3O3S/c18-13-6-4-11(5-7-13)8-15-10-19-17(25-15)20-16(22)12-2-1-3-14(9-12)21(23)24/h1-7,9-10H,8H2,(H,19,20,22)
InChIKey
LGWUZRGKZXKGKW-UHFFFAOYSA-N
Compound name
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.97827 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.98555 177.1
[M+Na]+ 439.96749 180.9
[M+NH4]+ 435.01209 181.0
[M+K]+ 455.94143 182.5
[M-H]- 415.97099 181.7
[M+Na-2H]- 437.95294 182.6
[M]+ 416.97772 178.0
[M]- 416.97882 178.0
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.