CID 4840410

1-(4-methylphenyl)-3-(prop-2-yn-1-yl)urea

Structural Information

Molecular Formula
C11H12N2O
SMILES
CC1=CC=C(C=C1)NC(=O)NCC#C
InChI
InChI=1S/C11H12N2O/c1-3-8-12-11(14)13-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3,(H2,12,13,14)
InChIKey
OHSOAMYXSOABOR-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-prop-2-ynylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

188.09496 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.10224 146.0
[M+Na]+ 211.08418 154.4
[M-H]- 187.08768 147.9
[M+NH4]+ 206.12878 162.8
[M+K]+ 227.05812 150.6
[M+H-H2O]+ 171.09222 133.6
[M+HCOO]- 233.09316 165.2
[M+CH3COO]- 247.10881 194.7
[M+Na-2H]- 209.06963 150.2
[M]+ 188.09441 139.2
[M]- 188.09551 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe