CID 165368675

(3r)-3-isocyanylbutanoate

Structural Information

Molecular Formula
C5H7NO2
SMILES
C[C@H](CC(=O)O)[N+]#[C-]
InChI
InChI=1S/C5H7NO2/c1-4(6-2)3-5(7)8/h4H,3H2,1H3,(H,7,8)/t4-/m1/s1
InChIKey
IRAFDPURHLLFIK-SCSAIBSYSA-N
Compound name
(3R)-3-isocyanobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

113.047676 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.05495 126.5
[M+Na]+ 136.03689 135.2
[M-H]- 112.04040 125.2
[M+NH4]+ 131.08150 145.5
[M+K]+ 152.01083 130.1
[M+H-H2O]+ 96.044936 120.7
[M+HCOO]- 158.04588 143.8
[M+CH3COO]- 172.06153 171.9
[M+Na-2H]- 134.02234 131.7
[M]+ 113.04713 118.2
[M]- 113.04822 118.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.