CID 3043713

56071-36-4

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC1=CC2=C(C=C1)OCCCC2NC=O
InChI
InChI=1S/C12H15NO2/c1-9-4-5-12-10(7-9)11(13-8-14)3-2-6-15-12/h4-5,7-8,11H,2-3,6H2,1H3,(H,13,14)
InChIKey
ABKCRQCDLGFNJK-UHFFFAOYSA-N
Compound name
N-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.11028 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 140.7
[M+Na]+ 228.09950 146.0
[M-H]- 204.10300 146.8
[M+NH4]+ 223.14410 158.3
[M+K]+ 244.07344 148.8
[M+H-H2O]+ 188.10754 135.7
[M+HCOO]- 250.10848 161.4
[M+CH3COO]- 264.12413 190.1
[M+Na-2H]- 226.08495 148.1
[M]+ 205.10973 137.5
[M]- 205.11083 137.5
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.