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

14
Patents

185.1052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.112476 140.8
[M+Na]+ 208.094418 147.7
[M-H]- 184.097924 142.5
[M+NH4]+ 203.139023 161.4
[M+K]+ 224.068358 148.0
[M+H-H2O]+ 168.102460 135.9
[M+HCOO]- 230.103401 165.1
[M+CH3COO]- 244.119051 186.0
[M+Na-2H]- 206.079866 146.7
[M]+ 185.10465142 145.3
[M]- 185.10574858 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