CID 2771554

1,4-diisocyanobenzene

Structural Information

Molecular Formula
C8H4N2
SMILES
[C-]#[N+]C1=CC=C(C=C1)[N+]#[C-]
InChI
InChI=1S/C8H4N2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H
InChIKey
IXACFSRTSHAQIX-UHFFFAOYSA-N
Compound name
1,4-diisocyanobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

200
Patents

128.03745 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.04473 156.3
[M+Na]+ 151.02667 166.0
[M-H]- 127.03017 158.0
[M+NH4]+ 146.07127 169.1
[M+K]+ 167.00061 155.4
[M+H-H2O]+ 111.03471 148.5
[M+HCOO]- 173.03565 168.0
[M+CH3COO]- 187.05130 197.6
[M+Na-2H]- 149.01212 159.8
[M]+ 128.03690 143.7
[M]- 128.03800 143.7
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

No patent data available for this compound.