CID 4265557

30077-08-8

Structural Information

Molecular Formula
C8H8N2O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(C(=O)O)N
InChI
InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)
InChIKey
RJMYTHGQVJWWJO-UHFFFAOYSA-N
Compound name
2-amino-2-(3-nitrophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

196.0484 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.055676 136.8
[M+Na]+ 219.037618 142.6
[M-H]- 195.041124 138.9
[M+NH4]+ 214.082223 153.7
[M+K]+ 235.011558 137.3
[M+H-H2O]+ 179.045660 135.5
[M+HCOO]- 241.046601 160.4
[M+CH3COO]- 255.062251 176.7
[M+Na-2H]- 217.023066 142.2
[M]+ 196.04785142 132.8
[M]- 196.04894858 132.8
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