CID 140552

2,9-dimethyl-5-decyne

Structural Information

Molecular Formula
C12H22
SMILES
CC(C)CCC#CCCC(C)C
InChI
InChI=1S/C12H22/c1-11(2)9-7-5-6-8-10-12(3)4/h11-12H,7-10H2,1-4H3
InChIKey
RCFYJIGZQAOTFV-UHFFFAOYSA-N
Compound name
2,9-dimethyldec-5-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

166.17215 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.17943 140.6
[M+Na]+ 189.16137 148.0
[M-H]- 165.16487 140.0
[M+NH4]+ 184.20597 159.5
[M+K]+ 205.13531 145.8
[M+H-H2O]+ 149.16941 130.0
[M+HCOO]- 211.17035 155.6
[M+CH3COO]- 225.18600 192.1
[M+Na-2H]- 187.14682 142.2
[M]+ 166.17160 136.9
[M]- 166.17270 136.9
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