CID 3321886

60354-25-8

Structural Information

Molecular Formula
C8H4N2OS
SMILES
C1=CC(=CC=C1N=C=O)N=C=S
InChI
InChI=1S/C8H4N2OS/c11-5-9-7-1-3-8(4-2-7)10-6-12/h1-4H
InChIKey
OPCDVQFQFWQSEH-UHFFFAOYSA-N
Compound name
1-isocyanato-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

649
Patents

176.00444 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.01172 132.6
[M+Na]+ 198.99366 141.9
[M-H]- 174.99716 139.6
[M+NH4]+ 194.03826 154.1
[M+K]+ 214.96760 138.8
[M+H-H2O]+ 159.00170 125.9
[M+HCOO]- 221.00264 158.0
[M+CH3COO]- 235.01829 185.3
[M+Na-2H]- 196.97911 138.8
[M]+ 176.00389 135.2
[M]- 176.00499 135.2
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