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

73
Patents

127.06333 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 123.7
[M+Na]+ 150.05255 131.9
[M-H]- 126.05605 126.1
[M+NH4]+ 145.09715 146.7
[M+K]+ 166.02649 132.6
[M+H-H2O]+ 110.06059 119.7
[M+HCOO]- 172.06153 148.8
[M+CH3COO]- 186.07718 174.8
[M+Na-2H]- 148.03800 131.2
[M]+ 127.06278 125.7
[M]- 127.06388 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