CID 10921049

1-phenyl-1,4-diazepane

Structural Information

Molecular Formula
C11H16N2
SMILES
C1CNCCN(C1)C2=CC=CC=C2
InChI
InChI=1S/C11H16N2/c1-2-5-11(6-3-1)13-9-4-7-12-8-10-13/h1-3,5-6,12H,4,7-10H2
InChIKey
FAJGKPMGLMWSKW-UHFFFAOYSA-N
Compound name
1-phenyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

176.13135 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.13863 137.7
[M+Na]+ 199.12057 140.8
[M-H]- 175.12407 140.2
[M+NH4]+ 194.16517 152.7
[M+K]+ 215.09451 141.3
[M+H-H2O]+ 159.12861 129.5
[M+HCOO]- 221.12955 154.1
[M+CH3COO]- 235.14520 148.0
[M+Na-2H]- 197.10602 143.6
[M]+ 176.13080 127.9
[M]- 176.13190 127.9
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