CID 75657

7-methoxy-3,4,5,6-tetrahydro-2h-azepine

Structural Information

Molecular Formula
C7H13NO
SMILES
COC1=NCCCCC1
InChI
InChI=1S/C7H13NO/c1-9-7-5-3-2-4-6-8-7/h2-6H2,1H3
InChIKey
DNXIQMQGKSQHPC-UHFFFAOYSA-N
Compound name
7-methoxy-3,4,5,6-tetrahydro-2H-azepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

391
Patents

127.09972 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 120.8
[M+Na]+ 150.08894 125.2
[M-H]- 126.09244 123.6
[M+NH4]+ 145.13354 140.1
[M+K]+ 166.06288 129.0
[M+H-H2O]+ 110.09698 115.0
[M+HCOO]- 172.09792 141.3
[M+CH3COO]- 186.11357 172.6
[M+Na-2H]- 148.07439 128.0
[M]+ 127.09917 116.0
[M]- 127.10027 116.0
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