CID 384503

Nsc674351

Structural Information

Molecular Formula
C13H13BrO2
SMILES
COC1=C2CC=C(C=CC2=C(C=C1)OC)Br
InChI
InChI=1S/C13H13BrO2/c1-15-12-7-8-13(16-2)11-6-4-9(14)3-5-10(11)12/h3-5,7-8H,6H2,1-2H3
InChIKey
PFZHINPSVZUXLC-UHFFFAOYSA-N
Compound name
7-bromo-1,4-dimethoxy-9H-benzo[7]annulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0099 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.01718 149.6
[M+Na]+ 302.99912 160.3
[M-H]- 279.00262 158.1
[M+NH4]+ 298.04372 169.7
[M+K]+ 318.97306 154.4
[M+H-H2O]+ 263.00716 151.0
[M+HCOO]- 325.00810 170.0
[M+CH3COO]- 339.02375 198.7
[M+Na-2H]- 300.98457 157.2
[M]+ 280.00935 167.9
[M]- 280.01045 167.9
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.