CID 19973057

35851-22-0

Structural Information

Molecular Formula
C10H9Br
SMILES
CC1=CC=CC=C1C#CCBr
InChI
InChI=1S/C10H9Br/c1-9-5-2-3-6-10(9)7-4-8-11/h2-3,5-6H,8H2,1H3
InChIKey
PKHGEZFXHQXARI-UHFFFAOYSA-N
Compound name
1-(3-bromoprop-1-ynyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

literature stripe

Patent stripe

patents stripe