CID 160197

P-nitrophenyl iodoacetate

Structural Information

Molecular Formula
C8H6INO4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)CI
InChI
InChI=1S/C8H6INO4/c9-5-8(11)14-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
InChIKey
GERXSZLDSOPHJV-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1517
Patents

306.93417 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.94145 155.8
[M+Na]+ 329.92339 155.9
[M-H]- 305.92689 152.7
[M+NH4]+ 324.96799 169.1
[M+K]+ 345.89733 156.9
[M+H-H2O]+ 289.93143 150.3
[M+HCOO]- 351.93237 175.7
[M+CH3COO]- 365.94802 185.5
[M+Na-2H]- 327.90884 150.1
[M]+ 306.93362 153.3
[M]- 306.93472 153.3
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