CID 745509

N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide

Structural Information

Molecular Formula
C15H11N3O3S
SMILES
CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C15H11N3O3S/c1-9-10(5-4-7-12(9)18(20)21)14(19)17-15-16-11-6-2-3-8-13(11)22-15/h2-8H,1H3,(H,16,17,19)
InChIKey
SIHVIDMIKNQGPY-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

313.05212 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05940 167.0
[M+Na]+ 336.04134 175.1
[M-H]- 312.04484 174.4
[M+NH4]+ 331.08594 182.3
[M+K]+ 352.01528 166.2
[M+H-H2O]+ 296.04938 163.7
[M+HCOO]- 358.05032 187.8
[M+CH3COO]- 372.06597 199.5
[M+Na-2H]- 334.02679 172.7
[M]+ 313.05157 168.8
[M]- 313.05267 168.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe