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]+ 271.11110 164.4
[M+Na]+ 293.09304 169.2
[M-H]- 269.09654 169.1
[M+NH4]+ 288.13764 182.4
[M+K]+ 309.06698 163.5
[M+H-H2O]+ 253.10108 162.0
[M+HCOO]- 315.10202 185.1
[M+CH3COO]- 329.11767 196.0
[M+Na-2H]- 291.07849 164.9
[M]+ 270.10327 167.2
[M]- 270.10437 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.