CID 84763810

Methyl 4-isocyanato-3-methylbutanoate

Structural Information

Molecular Formula
C7H11NO3
SMILES
CC(CC(=O)OC)CN=C=O
InChI
InChI=1S/C7H11NO3/c1-6(4-8-5-9)3-7(10)11-2/h6H,3-4H2,1-2H3
InChIKey
RKKXCENICVCBCT-UHFFFAOYSA-N
Compound name
methyl 4-isocyanato-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.08118 132.1
[M+Na]+ 180.06312 139.0
[M-H]- 156.06662 133.9
[M+NH4]+ 175.10772 153.5
[M+K]+ 196.03706 140.0
[M+H-H2O]+ 140.07116 126.8
[M+HCOO]- 202.07210 157.5
[M+CH3COO]- 216.08775 181.2
[M+Na-2H]- 178.04857 137.0
[M]+ 157.07335 135.7
[M]- 157.07445 135.7
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.