CID 2771750

2-phenyl-1,4-diazepane

Structural Information

Molecular Formula
C11H16N2
SMILES
C1CNCC(NC1)C2=CC=CC=C2
InChI
InChI=1S/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h1-3,5-6,11-13H,4,7-9H2
InChIKey
PQOLMVXRIQLMNF-UHFFFAOYSA-N
Compound name
2-phenyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

176.13135 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.13863 138.6
[M+Na]+ 199.12057 141.2
[M-H]- 175.12407 139.8
[M+NH4]+ 194.16517 152.8
[M+K]+ 215.09451 141.0
[M+H-H2O]+ 159.12861 130.5
[M+HCOO]- 221.12955 153.5
[M+CH3COO]- 235.14520 148.2
[M+Na-2H]- 197.10602 143.9
[M]+ 176.13080 127.0
[M]- 176.13190 127.0
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