CID 9554222

Brn 0410437

Structural Information

Molecular Formula
C13H16ClN3O
SMILES
CCN\1CCC/C1=N\C(=O)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C13H16ClN3O/c1-2-17-8-4-7-12(17)16-13(18)15-11-6-3-5-10(14)9-11/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,18)/b16-12+
InChIKey
HHLZNCAJWUTDFB-FOWTUZBSSA-N
Compound name
(3E)-1-(3-chlorophenyl)-3-(1-ethylpyrrolidin-2-ylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.09818 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10546 162.1
[M+Na]+ 288.08740 168.8
[M-H]- 264.09090 168.4
[M+NH4]+ 283.13200 180.0
[M+K]+ 304.06134 164.3
[M+H-H2O]+ 248.09544 154.3
[M+HCOO]- 310.09638 182.0
[M+CH3COO]- 324.11203 199.8
[M+Na-2H]- 286.07285 164.2
[M]+ 265.09763 161.7
[M]- 265.09873 161.7
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

No patent data available for this compound.