CID 13518612

N-(5,11-dihydro(1)benzoxepino(3,4-b)pyridin-5-yl)-n,n'-dimethylurea

Structural Information

Molecular Formula
C16H17N3O2
SMILES
CNC(=O)N(C)C1C2=C(COC3=CC=CC=C13)N=CC=C2
InChI
InChI=1S/C16H17N3O2/c1-17-16(20)19(2)15-11-7-5-9-18-13(11)10-21-14-8-4-3-6-12(14)15/h3-9,15H,10H2,1-2H3,(H,17,20)
InChIKey
AIFAUSUHRPVYJC-UHFFFAOYSA-N
Compound name
1-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-1,3-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

283.13208 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.13936 162.9
[M+Na]+ 306.12130 168.7
[M-H]- 282.12480 170.1
[M+NH4]+ 301.16590 177.5
[M+K]+ 322.09524 171.7
[M+H-H2O]+ 266.12934 155.5
[M+HCOO]- 328.13028 182.9
[M+CH3COO]- 342.14593 174.1
[M+Na-2H]- 304.10675 170.7
[M]+ 283.13153 161.6
[M]- 283.13263 161.6
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