CID 20437109

1,3-diisocyanobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

128.03745 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.044726 156.3
[M+Na]+ 151.026668 166.0
[M-H]- 127.030174 158.0
[M+NH4]+ 146.071273 169.1
[M+K]+ 167.000608 155.4
[M+H-H2O]+ 111.034710 148.5
[M+HCOO]- 173.035651 168.0
[M+CH3COO]- 187.051301 197.6
[M+Na-2H]- 149.012116 159.8
[M]+ 128.03690142 143.7
[M]- 128.03799858 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