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]+ 176.10700 133.7
[M+Na]+ 198.08894 139.9
[M-H]- 174.09244 136.7
[M+NH4]+ 193.13354 152.0
[M+K]+ 214.06288 140.5
[M+H-H2O]+ 158.09698 128.5
[M+HCOO]- 220.09792 151.8
[M+CH3COO]- 234.11357 145.8
[M+Na-2H]- 196.07439 140.0
[M]+ 175.09917 127.6
[M]- 175.10027 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