CID 4233940

1,4-diisocyanobutane

Structural Information

Molecular Formula
C6H8N2
SMILES
[C-]#[N+]CCCC[N+]#[C-]
InChI
InChI=1S/C6H8N2/c1-7-5-3-4-6-8-2/h3-6H2
InChIKey
SEIOPNFVJBEBMP-UHFFFAOYSA-N
Compound name
1,4-diisocyanobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

108.06875 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.07603 149.0
[M+Na]+ 131.05797 157.7
[M-H]- 107.06147 149.5
[M+NH4]+ 126.10257 162.7
[M+K]+ 147.03191 149.6
[M+H-H2O]+ 91.066010 142.0
[M+HCOO]- 153.06695 160.5
[M+CH3COO]- 167.08260 196.5
[M+Na-2H]- 129.04342 152.8
[M]+ 108.06820 137.8
[M]- 108.06930 137.8
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