CID 2777182

(prop-2-yn-1-yl)urea

Structural Information

Molecular Formula
C4H6N2O
SMILES
C#CCNC(=O)N
InChI
InChI=1S/C4H6N2O/c1-2-3-6-4(5)7/h1H,3H2,(H3,5,6,7)
InChIKey
LJPYJRMMPVFEKR-UHFFFAOYSA-N
Compound name
prop-2-ynylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2299
Patents

98.04801 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.055286 120.4
[M+Na]+ 121.03723 129.0
[M-H]- 97.040734 119.9
[M+NH4]+ 116.08183 140.3
[M+K]+ 137.01117 128.3
[M+H-H2O]+ 81.045270 109.6
[M+HCOO]- 143.04621 139.8
[M+CH3COO]- 157.06186 179.0
[M+Na-2H]- 119.02268 125.6
[M]+ 98.047461 112.6
[M]- 98.048559 112.6
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