CID 98980

58490-96-3

Structural Information

Molecular Formula
C13H17ClN2O
SMILES
C1CC(C2=CC=CC=C2C1)NC(=O)NCCCl
InChI
InChI=1S/C13H17ClN2O/c14-8-9-15-13(17)16-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12H,3,5,7-9H2,(H2,15,16,17)
InChIKey
SZPPMYAHPUVTME-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

252.10294 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11022 155.8
[M+Na]+ 275.09216 161.0
[M-H]- 251.09566 159.2
[M+NH4]+ 270.13676 174.1
[M+K]+ 291.06610 156.2
[M+H-H2O]+ 235.10020 149.8
[M+HCOO]- 297.10114 173.0
[M+CH3COO]- 311.11679 196.9
[M+Na-2H]- 273.07761 161.4
[M]+ 252.10239 154.1
[M]- 252.10349 154.1
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

patents stripe