CID 77228

N-(4-butyl-2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CCCCC1=CC(=C(C=C1)NC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O3/c1-3-4-5-10-6-7-11(13-9(2)15)12(8-10)14(16)17/h6-8H,3-5H2,1-2H3,(H,13,15)
InChIKey
XXHAVEZHZLGQOE-UHFFFAOYSA-N
Compound name
N-(4-butyl-2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

236.11609 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 152.9
[M+Na]+ 259.10531 158.8
[M-H]- 235.10881 156.5
[M+NH4]+ 254.14991 169.8
[M+K]+ 275.07925 152.8
[M+H-H2O]+ 219.11335 150.9
[M+HCOO]- 281.11429 178.0
[M+CH3COO]- 295.12994 189.9
[M+Na-2H]- 257.09076 158.1
[M]+ 236.11554 152.7
[M]- 236.11664 152.7
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