CID 206036

3954-13-0

Structural Information

Molecular Formula
C6H11NO
SMILES
CCCCCN=C=O
InChI
InChI=1S/C6H11NO/c1-2-3-4-5-7-6-8/h2-5H2,1H3
InChIKey
VRVUKQWNRPNACD-UHFFFAOYSA-N
Compound name
1-isocyanatopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6512
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 122.1
[M+Na]+ 136.07328 129.6
[M-H]- 112.07678 123.9
[M+NH4]+ 131.11788 145.5
[M+K]+ 152.04722 129.6
[M+H-H2O]+ 96.081320 117.3
[M+HCOO]- 158.08226 149.1
[M+CH3COO]- 172.09791 174.2
[M+Na-2H]- 134.05873 130.1
[M]+ 113.08351 124.6
[M]- 113.08461 124.6
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