CID 67117575

2,3,6,7-tetrahydro-7-methylcyclopent[b]azepin-8(1h)-one

Structural Information

Molecular Formula
C10H13NO
SMILES
CC1CC2=C(C1=O)NCCC=C2
InChI
InChI=1S/C10H13NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h2,4,7,11H,3,5-6H2,1H3
InChIKey
ILPLRBRVDMHSCS-UHFFFAOYSA-N
Compound name
7-methyl-2,3,6,7-tetrahydro-1H-cyclopenta[b]azepin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

163.09972 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.10700 132.0
[M+Na]+ 186.08894 138.4
[M-H]- 162.09244 135.2
[M+NH4]+ 181.13354 152.4
[M+K]+ 202.06288 138.6
[M+H-H2O]+ 146.09698 126.9
[M+HCOO]- 208.09792 151.0
[M+CH3COO]- 222.11357 144.6
[M+Na-2H]- 184.07439 136.2
[M]+ 163.09917 126.1
[M]- 163.10027 126.1
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