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 167.6
[M+Na]+ 308.17332 173.5
[M-H]- 284.17682 174.9
[M+NH4]+ 303.21792 184.1
[M+K]+ 324.14726 174.9
[M+H-H2O]+ 268.18136 160.4
[M+HCOO]- 330.18230 188.4
[M+CH3COO]- 344.19795 178.9
[M+Na-2H]- 306.15877 172.4
[M]+ 285.18355 167.6
[M]- 285.18465 167.6
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.