CID 31682054

1-(2-nitrophenyl)-3-(prop-2-yn-1-yl)urea

Structural Information

Molecular Formula
C10H9N3O3
SMILES
C#CCNC(=O)NC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C10H9N3O3/c1-2-7-11-10(14)12-8-5-3-4-6-9(8)13(15)16/h1,3-6H,7H2,(H2,11,12,14)
InChIKey
SEQOQCGOJWUQPZ-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)-3-prop-2-ynylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.06439 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.071666 153.8
[M+Na]+ 242.053608 161.1
[M-H]- 218.057114 155.4
[M+NH4]+ 237.098213 168.3
[M+K]+ 258.027548 154.4
[M+H-H2O]+ 202.061650 145.0
[M+HCOO]- 264.062591 174.0
[M+CH3COO]- 278.078241 192.8
[M+Na-2H]- 240.039056 158.8
[M]+ 219.06384142 145.5
[M]- 219.06493858 145.5
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.