CID 137346505

2049109-24-0

Structural Information

Molecular Formula

C₇H₈N₂O₂

SMILES

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

InChI

InChI=1S/C7H8N2O2/c1-2-3-4-7(8-9-7)5-6(10)11/h1H,3-5H2,(H,10,11)

InChIKey

TWWYBNRREWIKHQ-UHFFFAOYSA-N

Compound name

2-(3-but-3-ynyldiazirin-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 152.05858 Da
Monoisotopic Mass: 0.6
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]+	153.065856	131.9
[M+Na]+	175.047798	147.7
[M-H]-	151.051304	133.4
[M+NH4]+	170.092403	146.7
[M+K]+	191.021738	142.1
[M+H-H2O]+	135.055840	122.4
[M+HCOO]-	197.056781	149.0
[M+CH3COO]-	211.072431	185.0
[M+Na-2H]-	173.033246	139.7
[M]+	152.05803142	132.5
[M]-	152.05912858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe