CID 58094

2,4,6-cycloheptatriene-1-ethylamine

Structural Information

Molecular Formula
C9H13N
SMILES
CCNC1C=CC=CC=C1
InChI
InChI=1S/C9H13N/c1-2-10-9-7-5-3-4-6-8-9/h3-10H,2H2,1H3
InChIKey
LRYGNYAUDCTGFE-UHFFFAOYSA-N
Compound name
N-ethylcyclohepta-2,4,6-trien-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

135.1048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.112076 124.2
[M+Na]+ 158.094018 128.8
[M-H]- 134.097524 128.8
[M+NH4]+ 153.138623 144.3
[M+K]+ 174.067958 131.7
[M+H-H2O]+ 118.102060 119.4
[M+HCOO]- 180.103001 148.8
[M+CH3COO]- 194.118651 178.4
[M+Na-2H]- 156.079466 132.4
[M]+ 135.10425142 120.3
[M]- 135.10534858 120.3
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.