CID 91874960

1015098-91-5

Structural Information

Molecular Formula
C10H9Br
SMILES
CC1=CC(=CC=C1)C#CCBr
InChI
InChI=1S/C10H9Br/c1-9-4-2-5-10(8-9)6-3-7-11/h2,4-5,8H,7H2,1H3
InChIKey
TUWRDUQOXDZGFL-UHFFFAOYSA-N
Compound name
1-(3-bromoprop-1-ynyl)-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

207.98875 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.99603 135.3
[M+Na]+ 230.97797 149.4
[M-H]- 206.98147 139.1
[M+NH4]+ 226.02257 155.7
[M+K]+ 246.95191 136.8
[M+H-H2O]+ 190.98601 130.0
[M+HCOO]- 252.98695 154.0
[M+CH3COO]- 267.00260 191.1
[M+Na-2H]- 228.96342 142.5
[M]+ 207.98820 146.9
[M]- 207.98930 146.9
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

patents stripe