CID 506055

4-(methylaminooxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H9NO4
SMILES
CNOC(=O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C9H9NO4/c1-10-14-9(13)7-4-2-6(3-5-7)8(11)12/h2-5,10H,1H3,(H,11,12)
InChIKey
DXWSNPGBHZGOFH-UHFFFAOYSA-N
Compound name
4-(methylaminooxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

195.05316 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 138.5
[M+Na]+ 218.04238 145.4
[M-H]- 194.04588 141.1
[M+NH4]+ 213.08698 156.7
[M+K]+ 234.01632 144.5
[M+H-H2O]+ 178.05042 132.4
[M+HCOO]- 240.05136 161.9
[M+CH3COO]- 254.06701 182.4
[M+Na-2H]- 216.02783 143.4
[M]+ 195.05261 139.1
[M]- 195.05371 139.1
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