CID 15078206

15863-56-6

Structural Information

Molecular Formula
C8H7NO2S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C8H7NO2S2/c1-13(10,11)8-4-2-7(3-5-8)9-6-12/h2-5H,1H3
InChIKey
VSEGGIPVCHEXNW-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

212.99182 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.999096 142.1
[M+Na]+ 235.981038 151.8
[M-H]- 211.984544 147.4
[M+NH4]+ 231.025643 161.8
[M+K]+ 251.954978 146.9
[M+H-H2O]+ 195.989080 136.1
[M+HCOO]- 257.990021 157.8
[M+CH3COO]- 272.005671 185.8
[M+Na-2H]- 233.966486 145.9
[M]+ 212.99127142 145.2
[M]- 212.99236858 145.2
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

patents stripe