CID 3044355

57105-65-4

Structural Information

Molecular Formula
C10H9ClN2O
SMILES
C#CCNC(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H9ClN2O/c1-2-7-12-10(14)13-9-5-3-8(11)4-6-9/h1,3-6H,7H2,(H2,12,13,14)
InChIKey
MQTMRZVIJKJISA-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-prop-2-ynylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.04034 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04762 148.0
[M+Na]+ 231.02956 157.8
[M-H]- 207.03306 150.0
[M+NH4]+ 226.07416 165.0
[M+K]+ 247.00350 152.2
[M+H-H2O]+ 191.03760 136.7
[M+HCOO]- 253.03854 163.6
[M+CH3COO]- 267.05419 195.4
[M+Na-2H]- 229.01501 152.3
[M]+ 208.03979 142.9
[M]- 208.04089 142.9
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.