CID 2777826

Chloromethyl (4-nitrophenyl) carbonate

Structural Information

Molecular Formula
C8H6ClNO5
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)OCCl
InChI
InChI=1S/C8H6ClNO5/c9-5-14-8(11)15-7-3-1-6(2-4-7)10(12)13/h1-4H,5H2
InChIKey
PDTWCUYBIVJSTL-UHFFFAOYSA-N
Compound name
chloromethyl (4-nitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

342
Patents

230.99345 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.00073 141.5
[M+Na]+ 253.98267 154.7
[M+NH4]+ 249.02727 148.8
[M+K]+ 269.95661 152.0
[M-H]- 229.98617 143.4
[M+Na-2H]- 251.96812 147.4
[M]+ 230.99290 143.9
[M]- 230.99400 143.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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