CID 5086448

15535-99-6

Structural Information

Molecular Formula
C8H7NO3
SMILES
C1=CC(=CC=C1C(=O)C(=O)O)N
InChI
InChI=1S/C8H7NO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4H,9H2,(H,11,12)
InChIKey
ZNTIQRYMOADNDC-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

165.04259 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 131.5
[M+Na]+ 188.03181 138.9
[M-H]- 164.03531 133.8
[M+NH4]+ 183.07641 150.7
[M+K]+ 204.00575 137.3
[M+H-H2O]+ 148.03985 126.0
[M+HCOO]- 210.04079 154.4
[M+CH3COO]- 224.05644 177.2
[M+Na-2H]- 186.01726 135.8
[M]+ 165.04204 129.4
[M]- 165.04314 129.4
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