CID 12448953

4-isocyanatobenzene-1,2-dicarbonitrile

Structural Information

Molecular Formula
C9H3N3O
SMILES
C1=CC(=C(C=C1N=C=O)C#N)C#N
InChI
InChI=1S/C9H3N3O/c10-4-7-1-2-9(12-6-13)3-8(7)5-11/h1-3H
InChIKey
CSBWNMCRMYMZMS-UHFFFAOYSA-N
Compound name
4-isocyanatobenzene-1,2-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

169.02762 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.03490 150.1
[M+Na]+ 192.01684 160.7
[M-H]- 168.02034 154.6
[M+NH4]+ 187.06144 163.7
[M+K]+ 207.99078 157.6
[M+H-H2O]+ 152.02488 134.9
[M+HCOO]- 214.02582 165.2
[M+CH3COO]- 228.04147 215.4
[M+Na-2H]- 190.00229 153.4
[M]+ 169.02707 142.8
[M]- 169.02817 142.8
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

patents stripe