CID 712452

92643-17-9

Structural Information

Molecular Formula
C13H10BrNO
SMILES
COC1=C(C2=C(C=C1)C=C(C=C2)Br)CC#N
InChI
InChI=1S/C13H10BrNO/c1-16-13-5-2-9-8-10(14)3-4-11(9)12(13)6-7-15/h2-5,8H,6H2,1H3
InChIKey
GZBQPAVETVFEEX-UHFFFAOYSA-N
Compound name
2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.99457 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.00185 151.8
[M+Na]+ 297.98379 166.7
[M-H]- 273.98729 157.2
[M+NH4]+ 293.02839 171.0
[M+K]+ 313.95773 153.3
[M+H-H2O]+ 257.99183 145.2
[M+HCOO]- 319.99277 171.4
[M+CH3COO]- 334.00842 207.2
[M+Na-2H]- 295.96924 159.0
[M]+ 274.99402 165.8
[M]- 274.99512 165.8
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.