CID 2759393

Methyl 4-isocyanatobutanoate

Structural Information

Molecular Formula
C6H9NO3
SMILES
COC(=O)CCCN=C=O
InChI
InChI=1S/C6H9NO3/c1-10-6(9)3-2-4-7-5-8/h2-4H2,1H3
InChIKey
RFJYIMHSDXFLQF-UHFFFAOYSA-N
Compound name
methyl 4-isocyanatobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

143.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.065516 127.0
[M+Na]+ 166.047458 134.6
[M-H]- 142.050964 128.9
[M+NH4]+ 161.092063 149.0
[M+K]+ 182.021398 135.3
[M+H-H2O]+ 126.055500 121.8
[M+HCOO]- 188.056441 153.7
[M+CH3COO]- 202.072091 177.3
[M+Na-2H]- 164.032906 133.7
[M]+ 143.05769142 130.9
[M]- 143.05878858 130.9
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

patents stripe