CID 3767411

6415-68-5

Structural Information

Molecular Formula

C₈H₈N₂O₃

SMILES

C1=CC=C(C=C1)N(CC(=O)O)N=O

InChI

InChI=1S/C8H8N2O3/c11-8(12)6-10(9-13)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

InChIKey

YSEVGCXYIMMVIS-UHFFFAOYSA-N

Compound name

2-(N-nitrosoanilino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 180.0535 Da
Monoisotopic Mass: 1.3
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]+	181.06078	136.0
[M+Na]+	203.04272	146.1
[M+NH4]+	198.08732	143.2
[M+K]+	219.01666	141.8
[M-H]-	179.04622	138.0
[M+Na-2H]-	201.02817	142.6
[M]+	180.05295	137.6
[M]-	180.05405	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe