CID 6448096

80937-24-2

Structural Information

Molecular Formula
C10H7NO5
SMILES
C1=CC=C(C(=C1)C(=O)/C=C/C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H7NO5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-6H,(H,13,14)/b6-5+
InChIKey
PBLUZBCDLSSYAR-AATRIKPKSA-N
Compound name
(E)-4-(2-nitrophenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

221.03242 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03970 143.6
[M+Na]+ 244.02164 150.0
[M-H]- 220.02514 146.0
[M+NH4]+ 239.06624 159.9
[M+K]+ 259.99558 143.9
[M+H-H2O]+ 204.02968 142.2
[M+HCOO]- 266.03062 166.7
[M+CH3COO]- 280.04627 178.0
[M+Na-2H]- 242.00709 148.7
[M]+ 221.03187 141.9
[M]- 221.03297 141.9
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.