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]+ 222.039696 143.6
[M+Na]+ 244.021638 150.0
[M-H]- 220.025144 146.0
[M+NH4]+ 239.066243 159.9
[M+K]+ 259.995578 143.9
[M+H-H2O]+ 204.029680 142.2
[M+HCOO]- 266.030621 166.7
[M+CH3COO]- 280.046271 178.0
[M+Na-2H]- 242.007086 148.7
[M]+ 221.03187142 141.9
[M]- 221.03296858 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

literature stripe

Patent stripe

patents stripe