CID 5388690

Nsc638139

Structural Information

Molecular Formula
C10H6N2O4
SMILES
C1=CC=C(C(=C1)/C=C(\C#N)/C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H6N2O4/c11-6-8(10(13)14)5-7-3-1-2-4-9(7)12(15)16/h1-5H,(H,13,14)/b8-5+
InChIKey
PRKAGXBESHYXLI-VMPITWQZSA-N
Compound name
(E)-2-cyano-3-(2-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

218.03276 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04004 152.9
[M+Na]+ 241.02198 161.0
[M-H]- 217.02548 154.8
[M+NH4]+ 236.06658 167.6
[M+K]+ 256.99592 154.5
[M+H-H2O]+ 201.03002 144.5
[M+HCOO]- 263.03096 171.8
[M+CH3COO]- 277.04661 190.7
[M+Na-2H]- 239.00743 156.6
[M]+ 218.03221 145.4
[M]- 218.03331 145.4
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

patents stripe