CID 58044202

1346674-23-4

Structural Information

Molecular Formula
C12H16N2O
SMILES
CC1(CC2=C(C1)N3CCNC(=O)C3=C2)C
InChI
InChI=1S/C12H16N2O/c1-12(2)6-8-5-9-11(15)13-3-4-14(9)10(8)7-12/h5H,3-4,6-7H2,1-2H3,(H,13,15)
InChIKey
XIUNFLQSJSCQRM-UHFFFAOYSA-N
Compound name
4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

204.12627 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.133546 147.5
[M+Na]+ 227.115488 156.9
[M-H]- 203.118994 149.2
[M+NH4]+ 222.160093 171.2
[M+K]+ 243.089428 152.5
[M+H-H2O]+ 187.123530 141.7
[M+HCOO]- 249.124471 164.3
[M+CH3COO]- 263.140121 159.8
[M+Na-2H]- 225.100936 150.0
[M]+ 204.12572142 144.7
[M]- 204.12681858 144.7
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

patents stripe