CID 10515658

1-(3-bromoprop-1-yn-1-yl)-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C10H6BrF3
SMILES
C1=CC(=CC=C1C#CCBr)C(F)(F)F
InChI
InChI=1S/C10H6BrF3/c11-7-1-2-8-3-5-9(6-4-8)10(12,13)14/h3-6H,7H2
InChIKey
IAAHLTKKGCESBD-UHFFFAOYSA-N
Compound name
1-(3-bromoprop-1-ynyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

261.9605 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.96778 146.4
[M+Na]+ 284.94972 160.6
[M-H]- 260.95322 146.7
[M+NH4]+ 279.99432 164.7
[M+K]+ 300.92366 147.4
[M+H-H2O]+ 244.95776 138.9
[M+HCOO]- 306.95870 161.0
[M+CH3COO]- 320.97435 197.7
[M+Na-2H]- 282.93517 151.9
[M]+ 261.95995 154.2
[M]- 261.96105 154.2
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