CID 126504

74927-72-3

Structural Information

Molecular Formula
C15H11N3O7
SMILES
C1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)/t13-/m1/s1
InChIKey
MIVUDAUOXJDARR-CYBMUJFWSA-N
Compound name
(2R)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

439
Patents

345.0597 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06698 172.2
[M+Na]+ 368.04892 174.0
[M-H]- 344.05242 177.0
[M+NH4]+ 363.09352 180.9
[M+K]+ 384.02286 164.2
[M+H-H2O]+ 328.05696 172.4
[M+HCOO]- 390.05790 194.6
[M+CH3COO]- 404.07355 198.5
[M+Na-2H]- 366.03437 177.8
[M]+ 345.05915 167.5
[M]- 345.06025 167.5
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