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]+ 250.07418 152.5
[M+Na]+ 272.05612 160.2
[M-H]- 248.05962 155.3
[M+NH4]+ 267.10072 169.7
[M+K]+ 288.03006 155.1
[M+H-H2O]+ 232.06416 145.6
[M+HCOO]- 294.06510 171.6
[M+CH3COO]- 308.08075 195.8
[M+Na-2H]- 270.04157 160.9
[M]+ 249.06635 153.9
[M]- 249.06745 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.