CID 124707366

1450754-37-6

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

C#CCCC1(N=N1)CCC(=O)O

InChI

InChI=1S/C8H10N2O2/c1-2-3-5-8(9-10-8)6-4-7(11)12/h1H,3-6H2,(H,11,12)

InChIKey

JRNSKSYASHYNCM-UHFFFAOYSA-N

Compound name

3-(3-but-3-ynyldiazirin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 166.07423 Da
Monoisotopic Mass: 0.9
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]+	167.081506	135.5
[M+Na]+	189.063448	150.9
[M-H]-	165.066954	136.7
[M+NH4]+	184.108053	149.7
[M+K]+	205.037388	145.1
[M+H-H2O]+	149.071490	125.8
[M+HCOO]-	211.072431	152.2
[M+CH3COO]-	225.088081	187.6
[M+Na-2H]-	187.048896	142.8
[M]+	166.07368142	136.3
[M]-	166.07477858	136.3

Literature stripe

literature stripe

Patent stripe

patents stripe