CID 2758167

6697-95-6

Structural Information

Molecular Formula
C7H3Cl2N
SMILES
[C-]#[N+]C1=C(C=CC=C1Cl)Cl
InChI
InChI=1S/C7H3Cl2N/c1-10-7-5(8)3-2-4-6(7)9/h2-4H
InChIKey
CLJHUVZJZKVHFQ-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-isocyanobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

170.96425 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe