CID 422125

1-isocyanohexane

Structural Information

Molecular Formula
C7H13N
SMILES
CCCCCC[N+]#[C-]
InChI
InChI=1S/C7H13N/c1-3-4-5-6-7-8-2/h3-7H2,1H3
InChIKey
AWJCOFYWVBNFET-UHFFFAOYSA-N
Compound name
1-isocyanohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

111.1048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.11208 126.9
[M+Na]+ 134.09402 135.6
[M-H]- 110.09752 126.6
[M+NH4]+ 129.13862 147.0
[M+K]+ 150.06796 130.0
[M+H-H2O]+ 94.102060 120.9
[M+HCOO]- 156.10300 146.3
[M+CH3COO]- 170.11865 176.6
[M+Na-2H]- 132.07947 134.1
[M]+ 111.10425 120.5
[M]- 111.10535 120.5
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