CID 44721307

Tert-butyl 3-isocyanatopropanoate

Structural Information

Molecular Formula
C8H13NO3
SMILES
CC(C)(C)OC(=O)CCN=C=O
InChI
InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)4-5-9-6-10/h4-5H2,1-3H3
InChIKey
IFNFFMRMBNUHNE-UHFFFAOYSA-N
Compound name
tert-butyl 3-isocyanatopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

171.08954 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.09682 136.1
[M+Na]+ 194.07876 143.4
[M-H]- 170.08226 138.0
[M+NH4]+ 189.12336 157.2
[M+K]+ 210.05270 144.0
[M+H-H2O]+ 154.08680 131.4
[M+HCOO]- 216.08774 160.7
[M+CH3COO]- 230.10339 183.0
[M+Na-2H]- 192.06421 142.6
[M]+ 171.08899 140.2
[M]- 171.09009 140.2
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

patents stripe