CID 3021428

89278-25-1

Structural Information

Molecular Formula
C12H9NO4
SMILES
C1=CC=C2C(=C1)C(=CC=C2[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C12H9NO4/c14-12(15)7-8-5-6-11(13(16)17)10-4-2-1-3-9(8)10/h1-6H,7H2,(H,14,15)
InChIKey
ZQKCRZQJMZQAOY-UHFFFAOYSA-N
Compound name
2-(4-nitronaphthalen-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

231.05316 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.060436 145.8
[M+Na]+ 254.042378 153.0
[M-H]- 230.045884 149.3
[M+NH4]+ 249.086983 163.1
[M+K]+ 270.016318 146.1
[M+H-H2O]+ 214.050420 144.3
[M+HCOO]- 276.051361 168.5
[M+CH3COO]- 290.067011 182.7
[M+Na-2H]- 252.027826 153.8
[M]+ 231.05261142 144.9
[M]- 231.05370858 144.9
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