CID 575587

23773-30-0

Structural Information

Molecular Formula
C9H7Br
SMILES
CC#CC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H7Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,1H3
InChIKey
ZXEYXWFEAUAXQG-UHFFFAOYSA-N
Compound name
1-bromo-4-prop-1-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

193.97311 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.98039 130.9
[M+Na]+ 216.96233 145.4
[M-H]- 192.96583 134.9
[M+NH4]+ 212.00693 151.8
[M+K]+ 232.93627 132.9
[M+H-H2O]+ 176.97037 125.8
[M+HCOO]- 238.97131 149.9
[M+CH3COO]- 252.98696 189.1
[M+Na-2H]- 214.94778 138.6
[M]+ 193.97256 142.3
[M]- 193.97366 142.3
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