CID 93362

Methasulfocarb

Structural Information

Molecular Formula
C9H11NO4S2
SMILES
CNC(=O)SC1=CC=C(C=C1)OS(=O)(=O)C
InChI
InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)
InChIKey
IXJOSTZEBSTPAG-UHFFFAOYSA-N
Compound name
[4-(methylcarbamoylsulfanyl)phenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18899
Patents

261.01294 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02022 154.2
[M+Na]+ 284.00216 161.7
[M-H]- 260.00566 157.6
[M+NH4]+ 279.04676 171.0
[M+K]+ 299.97610 157.9
[M+H-H2O]+ 244.01020 147.8
[M+HCOO]- 306.01114 167.3
[M+CH3COO]- 320.02679 191.4
[M+Na-2H]- 281.98761 156.9
[M]+ 261.01239 158.6
[M]- 261.01349 158.6
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