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]+ 286.191376 167.6
[M+Na]+ 308.173318 173.5
[M-H]- 284.176824 174.9
[M+NH4]+ 303.217923 184.1
[M+K]+ 324.147258 174.9
[M+H-H2O]+ 268.181360 160.4
[M+HCOO]- 330.182301 188.4
[M+CH3COO]- 344.197951 178.9
[M+Na-2H]- 306.158766 172.4
[M]+ 285.18355142 167.6
[M]- 285.18464858 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.