CID 99201

69921-35-3

Structural Information

Molecular Formula
C13H11ClN2O
SMILES
C#CCN(CC#C)C(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H11ClN2O/c1-3-9-16(10-4-2)13(17)15-12-7-5-11(14)6-8-12/h1-2,5-8H,9-10H2,(H,15,17)
InChIKey
RDRVGGLZHNTIPG-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-1,1-bis(prop-2-ynyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.05598 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.063256 166.6
[M+Na]+ 269.045198 176.4
[M-H]- 245.048704 169.1
[M+NH4]+ 264.089803 178.3
[M+K]+ 285.019138 170.4
[M+H-H2O]+ 229.053240 152.4
[M+HCOO]- 291.054181 174.4
[M+CH3COO]- 305.069831 219.5
[M+Na-2H]- 267.030646 166.4
[M]+ 246.05543142 159.2
[M]- 246.05652858 159.2
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.