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

282
Patents

113.08406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.091336 122.8
[M+Na]+ 136.073278 130.0
[M-H]- 112.076784 124.6
[M+NH4]+ 131.117883 146.0
[M+K]+ 152.047218 130.5
[M+H-H2O]+ 96.081320 118.0
[M+HCOO]- 158.082261 148.8
[M+CH3COO]- 172.097911 175.0
[M+Na-2H]- 134.058726 129.4
[M]+ 113.08351142 124.5
[M]- 113.08460858 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