CID 35931

Azirinomycin

Structural Information

Molecular Formula
C4H5NO2
SMILES
CC1=NC1C(=O)O
InChI
InChI=1S/C4H5NO2/c1-2-3(5-2)4(6)7/h3H,1H3,(H,6,7)
InChIKey
NHCHAEIJXKFNRU-UHFFFAOYSA-N
Compound name
3-methyl-2H-azirine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

99.03203 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.03931 118.8
[M+Na]+ 122.02125 130.4
[M-H]- 98.024754 121.8
[M+NH4]+ 117.06585 135.6
[M+K]+ 137.99519 128.3
[M+H-H2O]+ 82.029290 113.1
[M+HCOO]- 144.03023 142.0
[M+CH3COO]- 158.04588 168.2
[M+Na-2H]- 120.00670 125.8
[M]+ 99.031481 122.4
[M]- 99.032579 122.4
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