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

639
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.