CID 3083613

Capillene

Structural Information

Molecular Formula
C12H10
SMILES
CC#CC#CCC1=CC=CC=C1
InChI
InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3
InChIKey
WXQYRBLGGSLJHA-UHFFFAOYSA-N
Compound name
hexa-2,4-diynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

265
Patents

154.07825 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.08553 148.1
[M+Na]+ 177.06747 158.7
[M-H]- 153.07097 150.2
[M+NH4]+ 172.11207 162.0
[M+K]+ 193.04141 152.5
[M+H-H2O]+ 137.07551 134.3
[M+HCOO]- 199.07645 158.2
[M+CH3COO]- 213.09210 204.9
[M+Na-2H]- 175.05292 150.8
[M]+ 154.07770 139.5
[M]- 154.07880 139.5
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