CID 24689544

2-chloro-n-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)propanamide

Structural Information

Molecular Formula
C12H14ClNO3
SMILES
CC(C(=O)NC1=CC2=C(C=C1)OCCCO2)Cl
InChI
InChI=1S/C12H14ClNO3/c1-8(13)12(15)14-9-3-4-10-11(7-9)17-6-2-5-16-10/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
InChIKey
LGXBZQBFCPBBFC-UHFFFAOYSA-N
Compound name
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.06622 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07350 151.4
[M+Na]+ 278.05544 156.8
[M-H]- 254.05894 157.6
[M+NH4]+ 273.10004 166.3
[M+K]+ 294.02938 160.4
[M+H-H2O]+ 238.06348 146.2
[M+HCOO]- 300.06442 165.4
[M+CH3COO]- 314.08007 195.9
[M+Na-2H]- 276.04089 157.5
[M]+ 255.06567 150.5
[M]- 255.06677 150.5
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

No patent data available for this compound.