CID 5470443

Nsc701766

Structural Information

Molecular Formula
C17H18N2O2
SMILES
CCC1(C(=O)C2=CC=CN2C3=C(O1)C=CC=N3)C/C=C/C
InChI
InChI=1S/C17H18N2O2/c1-3-5-10-17(4-2)15(20)13-8-7-12-19(13)16-14(21-17)9-6-11-18-16/h3,5-9,11-12H,4,10H2,1-2H3/b5-3+
InChIKey
ZCMMDTKKLRXLJA-HWKANZROSA-N
Compound name
8-[(E)-but-2-enyl]-8-ethyl-9-oxa-2,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.13684 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.144116 164.4
[M+Na]+ 305.126058 173.6
[M-H]- 281.129564 169.4
[M+NH4]+ 300.170663 181.6
[M+K]+ 321.099998 172.1
[M+H-H2O]+ 265.134100 157.0
[M+HCOO]- 327.135041 182.1
[M+CH3COO]- 341.150691 176.0
[M+Na-2H]- 303.111506 169.7
[M]+ 282.13629142 165.1
[M]- 282.13738858 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.