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

9
Patents

170.96425 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.97153 137.2
[M+Na]+ 193.95347 149.5
[M-H]- 169.95697 138.7
[M+NH4]+ 188.99807 156.1
[M+K]+ 209.92741 139.0
[M+H-H2O]+ 153.96151 132.4
[M+HCOO]- 215.96245 149.0
[M+CH3COO]- 229.97810 181.8
[M+Na-2H]- 191.93892 143.4
[M]+ 170.96370 131.6
[M]- 170.96480 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