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

196
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

literature stripe

Patent stripe

patents stripe