CID 16048966

Unbs-5162

Structural Information

Molecular Formula
C17H18N4O3
SMILES
CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)NC(=O)N
InChI
InChI=1S/C17H18N4O3/c1-20(2)6-7-21-15(22)12-5-3-4-10-8-11(19-17(18)24)9-13(14(10)12)16(21)23/h3-5,8-9H,6-7H2,1-2H3,(H3,18,19,24)
InChIKey
WCKZRLOUKYFJDY-UHFFFAOYSA-N
Compound name
[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

83
Patents

326.13788 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14516 175.1
[M+Na]+ 349.12710 181.9
[M-H]- 325.13060 179.3
[M+NH4]+ 344.17170 189.8
[M+K]+ 365.10104 179.1
[M+H-H2O]+ 309.13514 166.6
[M+HCOO]- 371.13608 195.3
[M+CH3COO]- 385.15173 223.5
[M+Na-2H]- 347.11255 179.1
[M]+ 326.13733 176.4
[M]- 326.13843 176.4
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

patents stripe