CID 3071085

(+-)-2,3,3a,4,5,6-hexahydro-3,6,6-trimethyl-3,7a-diazacyclohepta(jk)fluoren-7(1h)-one

Structural Information

Molecular Formula
C18H22N2O
SMILES
CC1(CCC2C3=C(CCN2C)C4=CC=CC=C4N3C1=O)C
InChI
InChI=1S/C18H22N2O/c1-18(2)10-8-15-16-13(9-11-19(15)3)12-6-4-5-7-14(12)20(16)17(18)21/h4-7,15H,8-11H2,1-3H3
InChIKey
TXCGQVDBXSSSAF-UHFFFAOYSA-N
Compound name
4,8,8-trimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

282.17322 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.18050 168.2
[M+Na]+ 305.16244 178.0
[M-H]- 281.16594 173.1
[M+NH4]+ 300.20704 188.3
[M+K]+ 321.13638 174.4
[M+H-H2O]+ 265.17048 161.0
[M+HCOO]- 327.17142 183.1
[M+CH3COO]- 341.18707 179.4
[M+Na-2H]- 303.14789 171.9
[M]+ 282.17267 166.7
[M]- 282.17377 166.7
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