CID 688979

4-chloro-3-nitrocoumarin

Structural Information

Molecular Formula
C9H4ClNO4
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)[N+](=O)[O-])Cl
InChI
InChI=1S/C9H4ClNO4/c10-7-5-3-1-2-4-6(5)15-9(12)8(7)11(13)14/h1-4H
InChIKey
OFLRQEKOAGDHKT-UHFFFAOYSA-N
Compound name
4-chloro-3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

224.98288 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.99016 139.7
[M+Na]+ 247.97210 150.4
[M-H]- 223.97560 145.8
[M+NH4]+ 243.01670 158.0
[M+K]+ 263.94604 144.0
[M+H-H2O]+ 207.98014 139.5
[M+HCOO]- 269.98108 160.3
[M+CH3COO]- 283.99673 180.8
[M+Na-2H]- 245.95755 150.4
[M]+ 224.98233 143.5
[M]- 224.98343 143.5
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