CID 62412

Tert-butyl isocyanate

Structural Information

Molecular Formula
C5H9NO
SMILES
CC(C)(C)N=C=O
InChI
InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3
InChIKey
MGOLNIXAPIAKFM-UHFFFAOYSA-N
Compound name
2-isocyanato-2-methylpropane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

9
References

8020
Patents

99.06841 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.07569 117.5
[M+Na]+ 122.05763 126.0
[M-H]- 98.061134 119.9
[M+NH4]+ 117.10223 141.7
[M+K]+ 138.03157 126.6
[M+H-H2O]+ 82.065670 113.6
[M+HCOO]- 144.06661 143.3
[M+CH3COO]- 158.08226 170.6
[M+Na-2H]- 120.04308 126.7
[M]+ 99.067861 119.0
[M]- 99.068959 119.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe