CID 125512871

7,7-dimethyl-1h,4h,5h,6h,7h,8h-imidazo[4,5-c]azepin-4-one

Structural Information

Molecular Formula
C9H13N3O
SMILES
CC1(CC2=C(C(=O)NC1)N=CN2)C
InChI
InChI=1S/C9H13N3O/c1-9(2)3-6-7(12-5-11-6)8(13)10-4-9/h5H,3-4H2,1-2H3,(H,10,13)(H,11,12)
InChIKey
HIYPGLOIGMKOTC-UHFFFAOYSA-N
Compound name
7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.10587 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.11315 137.7
[M+Na]+ 202.09509 145.4
[M-H]- 178.09859 137.3
[M+NH4]+ 197.13969 156.1
[M+K]+ 218.06903 144.5
[M+H-H2O]+ 162.10313 129.8
[M+HCOO]- 224.10407 153.0
[M+CH3COO]- 238.11972 148.8
[M+Na-2H]- 200.08054 142.6
[M]+ 179.10532 131.0
[M]- 179.10642 131.0
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.