CID 3041334

1,2-ethanediamine, n-(9,10-dihydro-2-methyl-4h-benzo(5,6)cyclohept(1,2-d)oxazol-4-yl)-n,n'-dimethyl-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C17H23N3O
SMILES
CC1=NC2=C(O1)CCC3=CC=CC=C3C2N(C)CCNC
InChI
InChI=1S/C17H23N3O/c1-12-19-16-15(21-12)9-8-13-6-4-5-7-14(13)17(16)20(3)11-10-18-2/h4-7,17-18H,8-11H2,1-3H3
InChIKey
KCMQXPLQKIPMRA-UHFFFAOYSA-N
Compound name
N,N'-dimethyl-N'-(5-methyl-6-oxa-4-azatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1841 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.19138 169.3
[M+Na]+ 308.17332 178.8
[M+NH4]+ 303.21792 177.1
[M+K]+ 324.14726 175.0
[M-H]- 284.17682 173.8
[M+Na-2H]- 306.15877 173.1
[M]+ 285.18355 171.9
[M]- 285.18465 171.9
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.