CID 6451294

1-isocyanato-3-methylbutane

Structural Information

Molecular Formula
C6H11NO
SMILES
CC(C)CCN=C=O
InChI
InChI=1S/C6H11NO/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
InChIKey
UQNAQAROTUILLB-UHFFFAOYSA-N
Compound name
1-isocyanato-3-methylbutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

243
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 122.8
[M+Na]+ 136.07328 130.0
[M-H]- 112.07678 124.6
[M+NH4]+ 131.11788 146.0
[M+K]+ 152.04722 130.5
[M+H-H2O]+ 96.081320 118.0
[M+HCOO]- 158.08226 148.8
[M+CH3COO]- 172.09791 175.0
[M+Na-2H]- 134.05873 129.4
[M]+ 113.08351 124.5
[M]- 113.08461 124.5
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