CID 136766

949-03-1

Structural Information

Molecular Formula
C9H8ClNO4
SMILES
C1=CC(=CC=C1C(=O)OCCCl)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO4/c10-5-6-15-9(12)7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2
InChIKey
BUIVPELJVUWILR-UHFFFAOYSA-N
Compound name
2-chloroethyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

229.01419 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.021466 145.5
[M+Na]+ 252.003408 153.0
[M-H]- 228.006914 149.0
[M+NH4]+ 247.048013 163.4
[M+K]+ 267.977348 146.5
[M+H-H2O]+ 212.011450 145.1
[M+HCOO]- 274.012391 166.3
[M+CH3COO]- 288.028041 180.8
[M+Na-2H]- 249.988856 152.0
[M]+ 229.01364142 148.1
[M]- 229.01473858 148.1
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