CID 20525055

Tert-butyl 4-isocyanatobutanoate

Structural Information

Molecular Formula
C9H15NO3
SMILES
CC(C)(C)OC(=O)CCCN=C=O
InChI
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)5-4-6-10-7-11/h4-6H2,1-3H3
InChIKey
SKOSBBQOIJQBGE-UHFFFAOYSA-N
Compound name
tert-butyl 4-isocyanatobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

185.1052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.11248 140.8
[M+Na]+ 208.09442 147.7
[M-H]- 184.09792 142.5
[M+NH4]+ 203.13902 161.4
[M+K]+ 224.06836 148.0
[M+H-H2O]+ 168.10246 135.9
[M+HCOO]- 230.10340 165.1
[M+CH3COO]- 244.11905 186.0
[M+Na-2H]- 206.07987 146.7
[M]+ 185.10465 145.3
[M]- 185.10575 145.3
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