CID 22297

Isometheptene

Structural Information

Molecular Formula
C9H19N
SMILES
CC(CCC=C(C)C)NC
InChI
InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3
InChIKey
XVQUOJBERHHONY-UHFFFAOYSA-N
Compound name
N,6-dimethylhept-5-en-2-amine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

53
References

3223
Patents

141.15175 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.15903 135.8
[M+Na]+ 164.14097 144.9
[M+NH4]+ 159.18557 143.7
[M+K]+ 180.11491 139.1
[M-H]- 140.14447 136.0
[M+Na-2H]- 162.12642 139.0
[M]+ 141.15120 136.9
[M]- 141.15230 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