CID 144459

1,2-phenylene diisothiocyanate

Structural Information

Molecular Formula
C8H4N2S2
SMILES
C1=CC=C(C(=C1)N=C=S)N=C=S
InChI
InChI=1S/C8H4N2S2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1-4H
InChIKey
RPFLVLIPBDQGAQ-UHFFFAOYSA-N
Compound name
1,2-diisothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

1463
Patents

191.9816 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.98888 135.8
[M+Na]+ 214.97082 145.3
[M-H]- 190.97432 142.3
[M+NH4]+ 210.01542 156.8
[M+K]+ 230.94476 139.9
[M+H-H2O]+ 174.97886 129.1
[M+HCOO]- 236.97980 154.8
[M+CH3COO]- 250.99545 188.1
[M+Na-2H]- 212.95627 139.6
[M]+ 191.98105 137.7
[M]- 191.98215 137.7
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