CID 293527

1-(2-chloroethyl)-3-(2a,3,4,5-tetrahydroacenaphthen-6-yl)urea

Structural Information

Molecular Formula
C15H19ClN2O
SMILES
C1CC2CCC3=C2C(=C(C=C3)NC(=O)NCCCl)C1
InChI
InChI=1S/C15H19ClN2O/c16-8-9-17-15(19)18-13-7-6-11-5-4-10-2-1-3-12(13)14(10)11/h6-7,10H,1-5,8-9H2,(H2,17,18,19)
InChIKey
PTXQEAWMYWXNAB-UHFFFAOYSA-N
Compound name
1-(1,2,6,7,8,8a-hexahydroacenaphthylen-5-yl)-3-(2-chloroethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1186 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12588 164.2
[M+Na]+ 301.10782 169.7
[M-H]- 277.11132 167.7
[M+NH4]+ 296.15242 184.7
[M+K]+ 317.08176 164.1
[M+H-H2O]+ 261.11586 158.5
[M+HCOO]- 323.11680 179.8
[M+CH3COO]- 337.13245 203.1
[M+Na-2H]- 299.09327 168.0
[M]+ 278.11805 163.6
[M]- 278.11915 163.6
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.