CID 42457

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

Structural Information

Molecular Formula
C17H14BrNO5
SMILES
COC1=CC=C(C=C1)C2C(=CC3=C(O2)C(=CC(=C3)Br)OC)[N+](=O)[O-]
InChI
InChI=1S/C17H14BrNO5/c1-22-13-5-3-10(4-6-13)16-14(19(20)21)8-11-7-12(18)9-15(23-2)17(11)24-16/h3-9,16H,1-2H3
InChIKey
CXWWUABDGHFMMI-UHFFFAOYSA-N
Compound name
6-bromo-8-methoxy-2-(4-methoxyphenyl)-3-nitro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.00555 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.01283 184.1
[M+Na]+ 413.99477 193.9
[M-H]- 389.99827 194.7
[M+NH4]+ 409.03937 198.2
[M+K]+ 429.96871 180.8
[M+H-H2O]+ 374.00281 185.6
[M+HCOO]- 436.00375 203.3
[M+CH3COO]- 450.01940 211.4
[M+Na-2H]- 411.98022 191.3
[M]+ 391.00500 205.8
[M]- 391.00610 205.8
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.