CID 24839498

Indole, 3-(1h-azepinylmethyl)-5-methoxy-

Structural Information

Molecular Formula
C16H16N2O
SMILES
COC1=CC2=C(C=C1)NC=C2CN3C=CC=CC=C3
InChI
InChI=1S/C16H16N2O/c1-19-14-6-7-16-15(10-14)13(11-17-16)12-18-8-4-2-3-5-9-18/h2-11,17H,12H2,1H3
InChIKey
DPEFGBYQSYIHOV-UHFFFAOYSA-N
Compound name
3-(azepin-1-ylmethyl)-5-methoxy-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.12627 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.13355 157.0
[M+Na]+ 275.11549 165.4
[M-H]- 251.11899 162.6
[M+NH4]+ 270.16009 172.8
[M+K]+ 291.08943 163.8
[M+H-H2O]+ 235.12353 149.3
[M+HCOO]- 297.12447 178.2
[M+CH3COO]- 311.14012 168.9
[M+Na-2H]- 273.10094 162.9
[M]+ 252.12572 156.1
[M]- 252.12682 156.1
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.