CID 387660

Nsc681679

Structural Information

Molecular Formula
C19H21NO2
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)CC=C(C)C
InChI
InChI=1S/C19H21NO2/c1-4-19(12-11-14(2)3)18(21)16-9-7-13-20(16)15-8-5-6-10-17(15)22-19/h5-11,13H,4,12H2,1-3H3
InChIKey
HSGMMPYUQOQQOA-UHFFFAOYSA-N
Compound name
6-ethyl-6-(3-methylbut-2-enyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.15723 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16451 168.8
[M+Na]+ 318.14645 176.7
[M-H]- 294.14995 174.9
[M+NH4]+ 313.19105 186.7
[M+K]+ 334.12039 175.5
[M+H-H2O]+ 278.15449 162.9
[M+HCOO]- 340.15543 186.1
[M+CH3COO]- 354.17108 180.1
[M+Na-2H]- 316.13190 172.2
[M]+ 295.15668 169.0
[M]- 295.15778 169.1
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

No patent data available for this compound.