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]+ 209.047616 148.0
[M+Na]+ 231.029558 157.8
[M-H]- 207.033064 150.0
[M+NH4]+ 226.074163 165.0
[M+K]+ 247.003498 152.2
[M+H-H2O]+ 191.037600 136.7
[M+HCOO]- 253.038541 163.6
[M+CH3COO]- 267.054191 195.4
[M+Na-2H]- 229.015006 152.3
[M]+ 208.03979142 142.9
[M]- 208.04088858 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.