CID 86071792

2-isocyano-n-(3-nitrophenyl)acetamide

Structural Information

Molecular Formula
C9H7N3O3
SMILES
[C-]#[N+]CC(=O)NC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3/c1-10-6-9(13)11-7-3-2-4-8(5-7)12(14)15/h2-5H,6H2,(H,11,13)
InChIKey
HYFXVESFXHZDKR-UHFFFAOYSA-N
Compound name
2-isocyano-N-(3-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.04874 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.056016 155.2
[M+Na]+ 228.037958 162.3
[M-H]- 204.041464 156.6
[M+NH4]+ 223.082563 169.3
[M+K]+ 244.011898 151.4
[M+H-H2O]+ 188.046000 150.8
[M+HCOO]- 250.046941 175.2
[M+CH3COO]- 264.062591 185.5
[M+Na-2H]- 226.023406 161.3
[M]+ 205.04819142 144.9
[M]- 205.04928858 144.9
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.