CID 9554216

50528-92-2

Structural Information

Molecular Formula
C12H14ClN3O
SMILES
CN\1CCC/C1=N\C(=O)NC2=CC(=CC=C2)Cl
InChI
InChI=1S/C12H14ClN3O/c1-16-7-3-6-11(16)15-12(17)14-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H,14,17)/b15-11+
InChIKey
SINSISHOQIDCEP-RVDMUPIBSA-N
Compound name
(3E)-1-(3-chlorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

251.08253 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08981 157.6
[M+Na]+ 274.07175 164.6
[M-H]- 250.07525 164.0
[M+NH4]+ 269.11635 176.0
[M+K]+ 290.04569 160.4
[M+H-H2O]+ 234.07979 149.9
[M+HCOO]- 296.08073 177.7
[M+CH3COO]- 310.09638 196.8
[M+Na-2H]- 272.05720 160.2
[M]+ 251.08198 156.8
[M]- 251.08308 156.8
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.