CID 22102267

3-isocyanatopentane

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

113.08406 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 123.9
[M+Na]+ 136.07328 134.0
[M+NH4]+ 131.11788 131.9
[M+K]+ 152.04722 128.3
[M-H]- 112.07678 124.1
[M+Na-2H]- 134.05873 128.3
[M]+ 113.08351 125.1
[M]- 113.08461 125.1
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