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 180.4
[M+Na]+ 439.96749 189.4
[M-H]- 415.97099 191.6
[M+NH4]+ 435.01209 194.1
[M+K]+ 455.94143 172.6
[M+H-H2O]+ 399.97553 181.8
[M+HCOO]- 461.97647 198.5
[M+CH3COO]- 475.99212 212.3
[M+Na-2H]- 437.95294 185.0
[M]+ 416.97772 199.3
[M]- 416.97882 199.3
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.