CID 3078776

Acetamide, n-hexyl-n-(2-nitro-3-thienyl)-

Structural Information

Molecular Formula
C12H18N2O3S
SMILES
CCCCCCN(C1=C(SC=C1)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C12H18N2O3S/c1-3-4-5-6-8-13(10(2)15)11-7-9-18-12(11)14(16)17/h7,9H,3-6,8H2,1-2H3
InChIKey
LJKMIELWDIVIFR-UHFFFAOYSA-N
Compound name
N-hexyl-N-(2-nitrothiophen-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.10382 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.111096 164.4
[M+Na]+ 293.093038 169.2
[M-H]- 269.096544 169.1
[M+NH4]+ 288.137643 182.4
[M+K]+ 309.066978 163.5
[M+H-H2O]+ 253.101080 162.0
[M+HCOO]- 315.102021 185.1
[M+CH3COO]- 329.117671 196.0
[M+Na-2H]- 291.078486 164.9
[M]+ 270.10327142 167.2
[M]- 270.10436858 167.2
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.