CID 2758169

1,3-dichloro-5-isocyanobenzene

Structural Information

Molecular Formula
C7H3Cl2N
SMILES
[C-]#[N+]C1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C7H3Cl2N/c1-10-7-3-5(8)2-6(9)4-7/h2-4H
InChIKey
DCILZQJNNCXZNI-UHFFFAOYSA-N
Compound name
1,3-dichloro-5-isocyanobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

170.96425 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.971526 137.2
[M+Na]+ 193.953468 149.5
[M-H]- 169.956974 138.7
[M+NH4]+ 188.998073 156.1
[M+K]+ 209.927408 139.0
[M+H-H2O]+ 153.961510 132.4
[M+HCOO]- 215.962451 149.0
[M+CH3COO]- 229.978101 181.8
[M+Na-2H]- 191.938916 143.4
[M]+ 170.96370142 131.6
[M]- 170.96479858 131.6
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