CID 118810

2-methyl-7-octadecyne

Structural Information

Molecular Formula
C19H36
SMILES
CCCCCCCCCCC#CCCCCC(C)C
InChI
InChI=1S/C19H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h19H,4-12,15-18H2,1-3H3
InChIKey
WQMKDHREUPHQQE-UHFFFAOYSA-N
Compound name
2-methyloctadec-7-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

264.2817 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.28898 167.1
[M+Na]+ 287.27092 172.1
[M-H]- 263.27442 165.2
[M+NH4]+ 282.31552 182.5
[M+K]+ 303.24486 167.7
[M+H-H2O]+ 247.27896 155.2
[M+HCOO]- 309.27990 180.9
[M+CH3COO]- 323.29555 210.1
[M+Na-2H]- 285.25637 166.6
[M]+ 264.28115 166.4
[M]- 264.28225 166.4
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