CID 19587

Buturon

Structural Information

Molecular Formula
C12H13ClN2O
SMILES
CC(C#C)N(C)C(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)
InChIKey
BYYMILHAKOURNM-UHFFFAOYSA-N
Compound name
1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

6548
Patents

236.07164 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07892 156.7
[M+Na]+ 259.06086 165.6
[M-H]- 235.06436 159.7
[M+NH4]+ 254.10546 173.1
[M+K]+ 275.03480 161.1
[M+H-H2O]+ 219.06890 144.9
[M+HCOO]- 281.06984 171.2
[M+CH3COO]- 295.08549 204.7
[M+Na-2H]- 257.04631 158.2
[M]+ 236.07109 152.7
[M]- 236.07219 152.7
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.