CID 3694887

2-(4-methoxyanilino)azacyclohept-1-ene hydrochloride

Structural Information

Molecular Formula
C13H18N2O
SMILES
COC1=CC=C(C=C1)NC2=NCCCCC2
InChI
InChI=1S/C13H18N2O/c1-16-12-8-6-11(7-9-12)15-13-5-3-2-4-10-14-13/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKey
NMNIQWVCRPQNHM-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.1419 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.14918 147.9
[M+Na]+ 241.13112 151.5
[M-H]- 217.13462 153.6
[M+NH4]+ 236.17572 163.4
[M+K]+ 257.10506 153.5
[M+H-H2O]+ 201.13916 140.2
[M+HCOO]- 263.14010 169.0
[M+CH3COO]- 277.15575 190.9
[M+Na-2H]- 239.11657 153.8
[M]+ 218.14135 142.4
[M]- 218.14245 142.4
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

patents stripe