CID 59390171

Schembl3130487

Structural Information

Molecular Formula
C18H18N2O3
SMILES
CCCCN1C(=O)C2=C3C(=C(C=C2)NC(=O)C)C=CC=C3C1=O
InChI
InChI=1S/C18H18N2O3/c1-3-4-10-20-17(22)13-7-5-6-12-15(19-11(2)21)9-8-14(16(12)13)18(20)23/h5-9H,3-4,10H2,1-2H3,(H,19,21)
InChIKey
TXYZROWNGUGODG-UHFFFAOYSA-N
Compound name
N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

310.13174 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 172.3
[M+Na]+ 333.120958 180.3
[M-H]- 309.124464 175.5
[M+NH4]+ 328.165563 188.0
[M+K]+ 349.094898 175.8
[M+H-H2O]+ 293.129000 164.2
[M+HCOO]- 355.129941 190.2
[M+CH3COO]- 369.145591 213.1
[M+Na-2H]- 331.106406 176.3
[M]+ 310.13119142 175.0
[M]- 310.13228858 175.0
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

patents stripe