CID 4658390

8-methyl-2,3,4,5-tetrahydro-1h-1-benzazepin-2-one

Structural Information

Molecular Formula
C11H13NO
SMILES
CC1=CC2=C(CCCC(=O)N2)C=C1
InChI
InChI=1S/C11H13NO/c1-8-5-6-9-3-2-4-11(13)12-10(9)7-8/h5-7H,2-4H2,1H3,(H,12,13)
InChIKey
SDPIYANSVNVIIC-UHFFFAOYSA-N
Compound name
8-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

175.09972 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.106996 133.7
[M+Na]+ 198.088938 139.9
[M-H]- 174.092444 136.7
[M+NH4]+ 193.133543 152.0
[M+K]+ 214.062878 140.5
[M+H-H2O]+ 158.096980 128.5
[M+HCOO]- 220.097921 151.8
[M+CH3COO]- 234.113571 145.8
[M+Na-2H]- 196.074386 140.0
[M]+ 175.09917142 127.6
[M]- 175.10026858 127.6
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