CID 71162

Exepanol

Structural Information

Molecular Formula
C11H15NO2
SMILES
CN[C@H]1C[C@H](C2=CC=CC=C2OC1)O
InChI
InChI=1S/C11H15NO2/c1-12-8-6-10(13)9-4-2-3-5-11(9)14-7-8/h2-5,8,10,12-13H,6-7H2,1H3/t8-,10+/m0/s1
InChIKey
JWUPWOYNGNTOKD-WCBMZHEXSA-N
Compound name
(3S,5R)-3-(methylamino)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

46
Patents

193.11028 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.117556 137.8
[M+Na]+ 216.099498 142.7
[M-H]- 192.103004 142.7
[M+NH4]+ 211.144103 155.1
[M+K]+ 232.073438 145.6
[M+H-H2O]+ 176.107540 133.0
[M+HCOO]- 238.108481 157.2
[M+CH3COO]- 252.124131 185.7
[M+Na-2H]- 214.084946 145.2
[M]+ 193.10973142 133.1
[M]- 193.11082858 133.1
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