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

70
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 137.1
[M+Na]+ 220.00388 146.9
[M-H]- 196.00738 143.0
[M+NH4]+ 215.04848 157.5
[M+K]+ 235.97782 144.4
[M+H-H2O]+ 180.01192 131.3
[M+HCOO]- 242.01286 159.1
[M+CH3COO]- 256.02851 183.0
[M+Na-2H]- 217.98933 143.4
[M]+ 197.01411 141.2
[M]- 197.01521 141.2
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