CID 3071095

3,7a-diazacyclohepta(jk)fluoren-7(1h)-one, 2,3,3a,4,5,6-hexahydro-6,6-dimethyl-, (+-)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C17H20N2O
SMILES
CC1(CCC2C3=C(CCN2)C4=CC=CC=C4N3C1=O)C
InChI
InChI=1S/C17H20N2O/c1-17(2)9-7-13-15-12(8-10-18-13)11-5-3-4-6-14(11)19(15)16(17)20/h3-6,13,18H,7-10H2,1-2H3
InChIKey
NEOSFOLUOBYLCE-UHFFFAOYSA-N
Compound name
8,8-dimethyl-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

0
Patents

268.15756 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.16484 164.5
[M+Na]+ 291.14678 173.5
[M-H]- 267.15028 168.0
[M+NH4]+ 286.19138 184.2
[M+K]+ 307.12072 169.4
[M+H-H2O]+ 251.15482 157.5
[M+HCOO]- 313.15576 178.4
[M+CH3COO]- 327.17141 175.2
[M+Na-2H]- 289.13223 169.0
[M]+ 268.15701 160.7
[M]- 268.15811 160.7
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

No patent data available for this compound.