CID 58857

101756-38-1

Structural Information

Molecular Formula
C11H7N3O4
SMILES
COC1=CC(=CC(=C1O)[N+](=O)[O-])C=C(C#N)C#N
InChI
InChI=1S/C11H7N3O4/c1-18-10-4-7(2-8(5-12)6-13)3-9(11(10)15)14(16)17/h2-4,15H,1H3
InChIKey
CWOXUSIEQFFVBX-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.04366 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05094 169.5
[M+Na]+ 268.03288 178.4
[M-H]- 244.03638 172.0
[M+NH4]+ 263.07748 179.7
[M+K]+ 284.00682 173.0
[M+H-H2O]+ 228.04092 157.2
[M+HCOO]- 290.04186 181.5
[M+CH3COO]- 304.05751 216.6
[M+Na-2H]- 266.01833 170.0
[M]+ 245.04311 160.8
[M]- 245.04421 160.8
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

No patent data available for this compound.