CID 57367819

Schembl361330

Structural Information

Molecular Formula

C₁₁H₁₄NO₅P

SMILES

C1CC1C(C(=O)O)NC2=CC=C(C=C2)P(=O)(O)O

InChI

InChI=1S/C11H14NO5P/c13-11(14)10(7-1-2-7)12-8-3-5-9(6-4-8)18(15,16)17/h3-7,10,12H,1-2H2,(H,13,14)(H2,15,16,17)

InChIKey

ZSLBCRWQPHGVPR-UHFFFAOYSA-N

Compound name

2-cyclopropyl-2-(4-phosphonoanilino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 271.06097 Da
Monoisotopic Mass: 0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	272.06825	153.3
[M+Na]+	294.05019	159.8
[M-H]-	270.05369	155.8
[M+NH4]+	289.09479	162.8
[M+K]+	310.02413	156.2
[M+H-H2O]+	254.05823	145.5
[M+HCOO]-	316.05917	177.0
[M+CH3COO]-	330.07482	195.3
[M+Na-2H]-	292.03564	154.8
[M]+	271.06042	154.8
[M]-	271.06152	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe