CID 223137

3-bromo-6-nitrocoumarin

Structural Information

Molecular Formula
C9H4BrNO4
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C=C(C(=O)O2)Br
InChI
InChI=1S/C9H4BrNO4/c10-7-4-5-3-6(11(13)14)1-2-8(5)15-9(7)12/h1-4H
InChIKey
CMASVHRZKKMZCX-UHFFFAOYSA-N
Compound name
3-bromo-6-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

268.93237 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.93965 145.9
[M+Na]+ 291.92159 158.5
[M-H]- 267.92509 154.4
[M+NH4]+ 286.96619 165.1
[M+K]+ 307.89553 145.3
[M+H-H2O]+ 251.92963 149.7
[M+HCOO]- 313.93057 168.2
[M+CH3COO]- 327.94622 187.2
[M+Na-2H]- 289.90704 157.4
[M]+ 268.93182 166.4
[M]- 268.93292 166.4
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

patents stripe