CID 79712

4-(4-nitrophenyl)butyryl chloride

Structural Information

Molecular Formula
C10H10ClNO3
SMILES
C1=CC(=CC=C1CCCC(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C10H10ClNO3/c11-10(13)3-1-2-8-4-6-9(7-5-8)12(14)15/h4-7H,1-3H2
InChIKey
LQGNQUFFXKOHBQ-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)butanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

227.03493 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.042206 147.4
[M+Na]+ 250.024148 154.6
[M-H]- 226.027654 150.7
[M+NH4]+ 245.068753 165.4
[M+K]+ 265.998088 147.3
[M+H-H2O]+ 210.032190 147.0
[M+HCOO]- 272.033131 167.7
[M+CH3COO]- 286.048781 182.5
[M+Na-2H]- 248.009596 153.2
[M]+ 227.03438142 149.1
[M]- 227.03547858 149.1
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