CID 7174167

886497-05-8

Structural Information

Molecular Formula
C8H4ClNO4
SMILES
C1C2=C(C(=C(C=C2)Cl)[N+](=O)[O-])C(=O)O1
InChI
InChI=1S/C8H4ClNO4/c9-5-2-1-4-3-14-8(11)6(4)7(5)10(12)13/h1-2H,3H2
InChIKey
DDFGQBSKMPCIFX-UHFFFAOYSA-N
Compound name
6-chloro-7-nitro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.98288 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.99016 139.8
[M+Na]+ 235.97210 149.8
[M-H]- 211.97560 145.6
[M+NH4]+ 231.01670 160.3
[M+K]+ 251.94604 143.7
[M+H-H2O]+ 195.98014 140.6
[M+HCOO]- 257.98108 159.9
[M+CH3COO]- 271.99673 177.9
[M+Na-2H]- 233.95755 147.8
[M]+ 212.98233 142.2
[M]- 212.98343 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.