CID 107407646

1-(but-3-yn-1-yl)-4-methylazepan-4-ol

Structural Information

Molecular Formula
C11H19NO
SMILES
CC1(CCCN(CC1)CCC#C)O
InChI
InChI=1S/C11H19NO/c1-3-4-8-12-9-5-6-11(2,13)7-10-12/h1,13H,4-10H2,2H3
InChIKey
NDOOHBVRWXRMGF-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-4-methylazepan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.14667 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.15395 134.8
[M+Na]+ 204.13589 140.9
[M-H]- 180.13939 135.1
[M+NH4]+ 199.18049 151.3
[M+K]+ 220.10983 140.3
[M+H-H2O]+ 164.14393 123.6
[M+HCOO]- 226.14487 146.5
[M+CH3COO]- 240.16052 189.5
[M+Na-2H]- 202.12134 138.4
[M]+ 181.14612 124.0
[M]- 181.14722 124.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.