CID 12448959

1-isocyanato-4-methanesulfonylbenzene

Structural Information

Molecular Formula
C8H7NO3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)N=C=O
InChI
InChI=1S/C8H7NO3S/c1-13(11,12)8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
InChIKey
CHQDWIYBVHWYTG-UHFFFAOYSA-N
Compound name
1-isocyanato-4-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

197.01466 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.02194 140.5
[M+Na]+ 220.00388 152.0
[M+NH4]+ 215.04848 147.9
[M+K]+ 235.97782 144.8
[M-H]- 196.00738 141.7
[M+Na-2H]- 217.98933 146.6
[M]+ 197.01411 142.8
[M]- 197.01521 142.8
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