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

343
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 143.3
[M+Na]+ 253.98267 151.2
[M-H]- 229.98617 147.1
[M+NH4]+ 249.02727 161.1
[M+K]+ 269.95661 145.5
[M+H-H2O]+ 213.99071 142.9
[M+HCOO]- 275.99165 164.7
[M+CH3COO]- 290.00730 179.1
[M+Na-2H]- 251.96812 150.6
[M]+ 230.99290 146.9
[M]- 230.99400 146.9
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