CID 11333287

35005-61-9

Structural Information

Molecular Formula
C9H10N2O4
SMILES
C1=CC(=CC=C1NCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O4/c12-9(13)5-6-10-7-1-3-8(4-2-7)11(14)15/h1-4,10H,5-6H2,(H,12,13)
InChIKey
CKMRSZAIJYEUKL-UHFFFAOYSA-N
Compound name
3-(4-nitroanilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

210.06406 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.071336 141.3
[M+Na]+ 233.053278 146.9
[M-H]- 209.056784 143.7
[M+NH4]+ 228.097883 158.0
[M+K]+ 249.027218 141.2
[M+H-H2O]+ 193.061320 139.6
[M+HCOO]- 255.062261 166.2
[M+CH3COO]- 269.077911 179.6
[M+Na-2H]- 231.038726 148.5
[M]+ 210.06351142 139.3
[M]- 210.06460858 139.3
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