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]+ 220.07167 153.8
[M+Na]+ 242.05361 161.1
[M-H]- 218.05711 155.4
[M+NH4]+ 237.09821 168.3
[M+K]+ 258.02755 154.4
[M+H-H2O]+ 202.06165 145.0
[M+HCOO]- 264.06259 174.0
[M+CH3COO]- 278.07824 192.8
[M+Na-2H]- 240.03906 158.8
[M]+ 219.06384 145.5
[M]- 219.06494 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.