CID 141274

1-heptadecyne

Structural Information

Molecular Formula
C17H32
SMILES
CCCCCCCCCCCCCCCC#C
InChI
InChI=1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h1H,4-17H2,2H3
InChIKey
DQDNKQWGBZFFRA-UHFFFAOYSA-N
Compound name
heptadec-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1601
Patents

236.2504 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.25768 157.0
[M+Na]+ 259.23962 162.8
[M-H]- 235.24312 155.3
[M+NH4]+ 254.28422 173.4
[M+K]+ 275.21356 158.6
[M+H-H2O]+ 219.24766 145.4
[M+HCOO]- 281.24860 172.3
[M+CH3COO]- 295.26425 205.3
[M+Na-2H]- 257.22507 158.7
[M]+ 236.24985 156.5
[M]- 236.25095 156.5
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