CID 90642938

Sgc707

Structural Information

Molecular Formula
C16H18N4O2
SMILES
C1CCN(C1)C(=O)CNC(=O)NC2=CC3=C(C=C2)C=NC=C3
InChI
InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
InChIKey
DMIDPTCQPIJYFE-UHFFFAOYSA-N
Compound name
1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

48
Patents

298.14297 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15025 167.4
[M+Na]+ 321.13219 171.4
[M-H]- 297.13569 171.6
[M+NH4]+ 316.17679 181.3
[M+K]+ 337.10613 167.7
[M+H-H2O]+ 281.14023 157.8
[M+HCOO]- 343.14117 187.1
[M+CH3COO]- 357.15682 205.0
[M+Na-2H]- 319.11764 171.2
[M]+ 298.14242 163.9
[M]- 298.14352 163.9
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