CID 6059692

124525-55-9

Structural Information

Molecular Formula
C11H11NO4
SMILES
CC/C(=C\C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)O
InChI
InChI=1S/C11H11NO4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)/b9-6+
InChIKey
QMUHBYNLXQHZNR-RMKNXTFCSA-N
Compound name
(2E)-2-[(3-nitrophenyl)methylidene]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

221.0688 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.076076 146.8
[M+Na]+ 244.058018 152.6
[M-H]- 220.061524 149.0
[M+NH4]+ 239.102623 163.4
[M+K]+ 260.031958 146.4
[M+H-H2O]+ 204.066060 145.5
[M+HCOO]- 266.067001 169.2
[M+CH3COO]- 280.082651 179.9
[M+Na-2H]- 242.043466 151.2
[M]+ 221.06825142 144.8
[M]- 221.06934858 144.8
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

patents stripe