CID 297301

1-(2-chloroethyl)-3-(alpha-methyl-3-thenyl)urea

Structural Information

Molecular Formula
C9H13ClN2OS
SMILES
CC(C1=CSC=C1)NC(=O)NCCCl
InChI
InChI=1S/C9H13ClN2OS/c1-7(8-2-5-14-6-8)12-9(13)11-4-3-10/h2,5-7H,3-4H2,1H3,(H2,11,12,13)
InChIKey
PJGQEELZELMSLG-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(1-thiophen-3-ylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.04372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.05100 152.2
[M+Na]+ 255.03294 158.5
[M-H]- 231.03644 155.8
[M+NH4]+ 250.07754 172.5
[M+K]+ 271.00688 154.6
[M+H-H2O]+ 215.04098 146.7
[M+HCOO]- 277.04192 167.8
[M+CH3COO]- 291.05757 190.2
[M+Na-2H]- 253.01839 152.7
[M]+ 232.04317 154.7
[M]- 232.04427 154.7
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.