CID 41728

56071-30-8

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]+ 192.138286 138.8
[M+Na]+ 214.120228 144.8
[M-H]- 190.123734 144.8
[M+NH4]+ 209.164833 157.1
[M+K]+ 230.094168 147.5
[M+H-H2O]+ 174.128270 134.2
[M+HCOO]- 236.129211 158.5
[M+CH3COO]- 250.144861 189.4
[M+Na-2H]- 212.105676 144.6
[M]+ 191.13046142 134.3
[M]- 191.13155858 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.