CID 565387

7-bromohept-2-yne

Structural Information

Molecular Formula
C7H11Br
SMILES
CC#CCCCCBr
InChI
InChI=1S/C7H11Br/c1-2-3-4-5-6-7-8/h4-7H2,1H3
InChIKey
HBCUNRJLNZJDFT-UHFFFAOYSA-N
Compound name
7-bromohept-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

174.00441 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.01169 125.3
[M+Na]+ 196.99363 138.4
[M-H]- 172.99713 126.7
[M+NH4]+ 192.03823 146.9
[M+K]+ 212.96757 127.5
[M+H-H2O]+ 157.00167 120.5
[M+HCOO]- 219.00261 143.5
[M+CH3COO]- 233.01826 187.4
[M+Na-2H]- 194.97908 132.8
[M]+ 174.00386 137.9
[M]- 174.00496 137.9
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