CID 56828058

1-benzyl-7-methyl-1,4-diazepane

Structural Information

Molecular Formula
C13H20N2
SMILES
CC1CCNCCN1CC2=CC=CC=C2
InChI
InChI=1S/C13H20N2/c1-12-7-8-14-9-10-15(12)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKey
RGKDAJPPEVSFBH-UHFFFAOYSA-N
Compound name
1-benzyl-7-methyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

204.16264 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.169916 146.3
[M+Na]+ 227.151858 149.4
[M-H]- 203.155364 148.8
[M+NH4]+ 222.196463 160.5
[M+K]+ 243.125798 149.6
[M+H-H2O]+ 187.159900 137.8
[M+HCOO]- 249.160841 162.0
[M+CH3COO]- 263.176491 156.1
[M+Na-2H]- 225.137306 150.4
[M]+ 204.16209142 137.5
[M]- 204.16318858 137.5
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