CID 9207790

1-[(4-methylphenyl)methyl]-1,4-diazepane

Structural Information

Molecular Formula
C13H20N2
SMILES
CC1=CC=C(C=C1)CN2CCCNCC2
InChI
InChI=1S/C13H20N2/c1-12-3-5-13(6-4-12)11-15-9-2-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3
InChIKey
IXRSALZMDNNZTN-UHFFFAOYSA-N
Compound name
1-[(4-methylphenyl)methyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

204.16264 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.16992 146.3
[M+Na]+ 227.15186 149.4
[M-H]- 203.15536 148.8
[M+NH4]+ 222.19646 160.5
[M+K]+ 243.12580 149.6
[M+H-H2O]+ 187.15990 137.8
[M+HCOO]- 249.16084 162.0
[M+CH3COO]- 263.17649 156.1
[M+Na-2H]- 225.13731 150.4
[M]+ 204.16209 137.5
[M]- 204.16319 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