CID 3071087

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

Structural Information

Molecular Formula
C17H20N2O
SMILES
CC1(CC2C3=C(CCN2)C4=CC=CC=C4N3C(=O)C1)C
InChI
InChI=1S/C17H20N2O/c1-17(2)9-13-16-12(7-8-18-13)11-5-3-4-6-14(11)19(16)15(20)10-17/h3-6,13,18H,7-10H2,1-2H3
InChIKey
XMDNGKFUGFBJHR-UHFFFAOYSA-N
Compound name
7,7-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

2
Patents

268.15756 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.164836 164.5
[M+Na]+ 291.146778 173.5
[M-H]- 267.150284 168.0
[M+NH4]+ 286.191383 184.2
[M+K]+ 307.120718 169.4
[M+H-H2O]+ 251.154820 157.5
[M+HCOO]- 313.155761 178.4
[M+CH3COO]- 327.171411 175.2
[M+Na-2H]- 289.132226 169.0
[M]+ 268.15701142 160.7
[M]- 268.15810858 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

patents stripe