CID 12618836

2,2-dimethylpropanecarbonyl isocyanate

Structural Information

Molecular Formula
C6H9NO2
SMILES
CC(C)(C)C(=O)N=C=O
InChI
InChI=1S/C6H9NO2/c1-6(2,3)5(9)7-4-8/h1-3H3
InChIKey
SVYVGSZXUSLKOI-UHFFFAOYSA-N
Compound name
2,2-dimethylpropanoyl isocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

127.06333 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 123.7
[M+Na]+ 150.052548 131.9
[M-H]- 126.056054 126.1
[M+NH4]+ 145.097153 146.7
[M+K]+ 166.026488 132.6
[M+H-H2O]+ 110.060590 119.7
[M+HCOO]- 172.061531 148.8
[M+CH3COO]- 186.077181 174.8
[M+Na-2H]- 148.037996 131.2
[M]+ 127.06278142 125.7
[M]- 127.06387858 125.7
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