CID 21061688

1-(4-methylphenyl)-1,4-diazepane

Structural Information

Molecular Formula
C12H18N2
SMILES
CC1=CC=C(C=C1)N2CCCNCC2
InChI
InChI=1S/C12H18N2/c1-11-3-5-12(6-4-11)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
InChIKey
ZKZKRXXWGHTLQS-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

190.147 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.15428 142.0
[M+Na]+ 213.13622 145.5
[M-H]- 189.13972 144.7
[M+NH4]+ 208.18082 156.7
[M+K]+ 229.11016 146.0
[M+H-H2O]+ 173.14426 133.8
[M+HCOO]- 235.14520 158.1
[M+CH3COO]- 249.16085 152.2
[M+Na-2H]- 211.12167 146.6
[M]+ 190.14645 132.8
[M]- 190.14755 132.8
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