CID 96684

Urea, 1-(2-chloroethyl)-3-(8-quinolyl)-

Structural Information

Molecular Formula
C12H12ClN3O
SMILES
C1=CC2=C(C(=C1)NC(=O)NCCCl)N=CC=C2
InChI
InChI=1S/C12H12ClN3O/c13-6-8-15-12(17)16-10-5-1-3-9-4-2-7-14-11(9)10/h1-5,7H,6,8H2,(H2,15,16,17)
InChIKey
XKAAAQHQHINIGV-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-quinolin-8-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.0669 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.074176 152.5
[M+Na]+ 272.056118 160.2
[M-H]- 248.059624 155.3
[M+NH4]+ 267.100723 169.7
[M+K]+ 288.030058 155.1
[M+H-H2O]+ 232.064160 145.6
[M+HCOO]- 294.065101 171.6
[M+CH3COO]- 308.080751 195.8
[M+Na-2H]- 270.041566 160.9
[M]+ 249.06635142 153.9
[M]- 249.06744858 153.9
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.