CID 77703

Tosyl isocyanate

Structural Information

Molecular Formula
C8H7NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N=C=O
InChI
InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3
InChIKey
VLJQDHDVZJXNQL-UHFFFAOYSA-N
Compound name
4-methyl-N-(oxomethylidene)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

11494
Patents

197.01466 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.021936 137.1
[M+Na]+ 220.003878 146.9
[M-H]- 196.007384 143.0
[M+NH4]+ 215.048483 157.5
[M+K]+ 235.977818 144.4
[M+H-H2O]+ 180.011920 131.3
[M+HCOO]- 242.012861 159.1
[M+CH3COO]- 256.028511 183.0
[M+Na-2H]- 217.989326 143.4
[M]+ 197.01411142 141.2
[M]- 197.01520858 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

literature stripe

Patent stripe

patents stripe