CID 688851

4-chloro-7-methyl-3-nitrocoumarin

Structural Information

Molecular Formula
C10H6ClNO4
SMILES
CC1=CC2=C(C=C1)C(=C(C(=O)O2)[N+](=O)[O-])Cl
InChI
InChI=1S/C10H6ClNO4/c1-5-2-3-6-7(4-5)16-10(13)9(8(6)11)12(14)15/h2-4H,1H3
InChIKey
ZLEPGHSDFWBORW-UHFFFAOYSA-N
Compound name
4-chloro-7-methyl-3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.99854 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.00582 144.5
[M+Na]+ 261.98776 155.6
[M-H]- 237.99126 150.7
[M+NH4]+ 257.03236 162.5
[M+K]+ 277.96170 149.0
[M+H-H2O]+ 221.99580 144.2
[M+HCOO]- 283.99674 164.7
[M+CH3COO]- 298.01239 185.0
[M+Na-2H]- 259.97321 153.9
[M]+ 238.99799 148.9
[M]- 238.99909 148.9
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.