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]+ 283.14412 164.4
[M+Na]+ 305.12606 173.6
[M-H]- 281.12956 169.4
[M+NH4]+ 300.17066 181.6
[M+K]+ 321.10000 172.1
[M+H-H2O]+ 265.13410 157.0
[M+HCOO]- 327.13504 182.1
[M+CH3COO]- 341.15069 176.0
[M+Na-2H]- 303.11151 169.7
[M]+ 282.13629 165.1
[M]- 282.13739 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.