CID 85011

1-isocyanato-2,2-dimethylpropane

Structural Information

Molecular Formula
C6H11NO
SMILES
CC(C)(C)CN=C=O
InChI
InChI=1S/C6H11NO/c1-6(2,3)4-7-5-8/h4H2,1-3H3
InChIKey
USXSCBCCYNVIPN-UHFFFAOYSA-N
Compound name
1-isocyanato-2,2-dimethylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

278
Patents

113.08406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 122.2
[M+Na]+ 136.07328 130.3
[M-H]- 112.07678 124.4
[M+NH4]+ 131.11788 145.8
[M+K]+ 152.04722 130.7
[M+H-H2O]+ 96.081320 118.1
[M+HCOO]- 158.08226 147.7
[M+CH3COO]- 172.09791 173.7
[M+Na-2H]- 134.05873 130.8
[M]+ 113.08351 124.1
[M]- 113.08461 124.1
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