CID 731719

N-(6-nitro-2-benzothiazolyl)acetamide

Structural Information

Molecular Formula
C9H7N3O3S
SMILES
CC(=O)NC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3S/c1-5(13)10-9-11-7-3-2-6(12(14)15)4-8(7)16-9/h2-4H,1H3,(H,10,11,13)
InChIKey
XARDSBCDZPSYTN-UHFFFAOYSA-N
Compound name
N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

237.02081 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.02809 145.1
[M+Na]+ 260.01003 154.0
[M-H]- 236.01353 149.5
[M+NH4]+ 255.05463 163.8
[M+K]+ 275.98397 146.9
[M+H-H2O]+ 220.01807 143.2
[M+HCOO]- 282.01901 166.5
[M+CH3COO]- 296.03466 184.4
[M+Na-2H]- 257.99548 151.9
[M]+ 237.02026 146.9
[M]- 237.02136 146.9
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.