CID 12396

1-hexadecyne

Structural Information

Molecular Formula
C16H30
SMILES
CCCCCCCCCCCCCCC#C
InChI
InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3
InChIKey
UCIDYSLOTJMRAM-UHFFFAOYSA-N
Compound name
hexadec-1-yne
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

2199
Patents

222.23476 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.242036 153.1
[M+Na]+ 245.223978 159.3
[M-H]- 221.227484 151.6
[M+NH4]+ 240.268583 170.0
[M+K]+ 261.197918 155.4
[M+H-H2O]+ 205.232020 141.7
[M+HCOO]- 267.232961 168.7
[M+CH3COO]- 281.248611 202.6
[M+Na-2H]- 243.209426 155.3
[M]+ 222.23421142 152.2
[M]- 222.23530858 152.2
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