CID 42462

6-bromo-2-(4-chlorophenyl)-8-methoxy-3-nitro-2h-1-benzopyran

Structural Information

Molecular Formula
C16H11BrClNO4
SMILES
COC1=CC(=CC2=C1OC(C(=C2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)Br
InChI
InChI=1S/C16H11BrClNO4/c1-22-14-8-11(17)6-10-7-13(19(20)21)15(23-16(10)14)9-2-4-12(18)5-3-9/h2-8,15H,1H3
InChIKey
BXDMTVKECKJHAQ-UHFFFAOYSA-N
Compound name
6-bromo-2-(4-chlorophenyl)-8-methoxy-3-nitro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

394.956 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.96328 183.2
[M+Na]+ 417.94522 194.4
[M-H]- 393.94872 193.6
[M+NH4]+ 412.98982 198.1
[M+K]+ 433.91916 179.4
[M+H-H2O]+ 377.95326 186.0
[M+HCOO]- 439.95420 198.3
[M+CH3COO]- 453.96985 210.0
[M+Na-2H]- 415.93067 190.2
[M]+ 394.95545 205.6
[M]- 394.95655 205.6
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