CID 20186635

Tert-butyl 2-isocyanatoacetate

Structural Information

Molecular Formula
C7H11NO3
SMILES
CC(C)(C)OC(=O)CN=C=O
InChI
InChI=1S/C7H11NO3/c1-7(2,3)11-6(10)4-8-5-9/h4H2,1-3H3
InChIKey
JPGTZLMGEUIJGV-UHFFFAOYSA-N
Compound name
tert-butyl 2-isocyanatoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

157.0739 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.08118 131.4
[M+Na]+ 180.06312 139.1
[M-H]- 156.06662 133.5
[M+NH4]+ 175.10772 153.1
[M+K]+ 196.03706 140.0
[M+H-H2O]+ 140.07116 126.9
[M+HCOO]- 202.07210 156.3
[M+CH3COO]- 216.08775 179.9
[M+Na-2H]- 178.04857 138.4
[M]+ 157.07335 135.1
[M]- 157.07445 135.1
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