CID 2046

118409-62-4

Structural Information

Molecular Formula
C10H5N3O3
SMILES
C1=CC(=C(C=C1C=C(C#N)C#N)O)[N+](=O)[O-]
InChI
InChI=1S/C10H5N3O3/c11-5-8(6-12)3-7-1-2-9(13(15)16)10(14)4-7/h1-4,14H
InChIKey
DUQADSPERJRQBW-UHFFFAOYSA-N
Compound name
2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

60
References

437
Patents

215.0331 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.040376 166.2
[M+Na]+ 238.022318 175.1
[M-H]- 214.025824 168.6
[M+NH4]+ 233.066923 177.1
[M+K]+ 253.996258 169.2
[M+H-H2O]+ 198.030360 154.0
[M+HCOO]- 260.031301 178.3
[M+CH3COO]- 274.046951 212.6
[M+Na-2H]- 236.007766 167.3
[M]+ 215.03255142 156.3
[M]- 215.03364858 156.3
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