CID 41728

7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine hydrochloride

Structural Information

Molecular Formula
C12H17NO
SMILES
CC1=CC2=C(C=C1C)OCCCC2N
InChI
InChI=1S/C12H17NO/c1-8-6-10-11(13)4-3-5-14-12(10)7-9(8)2/h6-7,11H,3-5,13H2,1-2H3
InChIKey
JBBXKPIMMMOKIJ-UHFFFAOYSA-N
Compound name
7,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.13101 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.13829 138.8
[M+Na]+ 214.12023 144.8
[M-H]- 190.12373 144.8
[M+NH4]+ 209.16483 157.1
[M+K]+ 230.09417 147.5
[M+H-H2O]+ 174.12827 134.2
[M+HCOO]- 236.12921 158.5
[M+CH3COO]- 250.14486 189.4
[M+Na-2H]- 212.10568 144.6
[M]+ 191.13046 134.3
[M]- 191.13156 134.3
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.