CID 42456

6-bromo-2-(2-methoxyphenyl)-3-nitro-2h-1-benzopyran

Structural Information

Molecular Formula
C16H12BrNO4
SMILES
COC1=CC=CC=C1C2C(=CC3=C(O2)C=CC(=C3)Br)[N+](=O)[O-]
InChI
InChI=1S/C16H12BrNO4/c1-21-15-5-3-2-4-12(15)16-13(18(19)20)9-10-8-11(17)6-7-14(10)22-16/h2-9,16H,1H3
InChIKey
VHWZHTFTOYZFRD-UHFFFAOYSA-N
Compound name
6-bromo-2-(2-methoxyphenyl)-3-nitro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.99496 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.00224 176.8
[M+Na]+ 383.98418 186.5
[M-H]- 359.98768 187.3
[M+NH4]+ 379.02878 191.9
[M+K]+ 399.95812 172.9
[M+H-H2O]+ 343.99222 178.7
[M+HCOO]- 405.99316 196.3
[M+CH3COO]- 420.00881 205.5
[M+Na-2H]- 381.96963 184.9
[M]+ 360.99441 196.6
[M]- 360.99551 196.6
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