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
3
Annotation Hits

0
References

20509
Patents

261.01294 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.020216 154.2
[M+Na]+ 284.002158 161.7
[M-H]- 260.005664 157.6
[M+NH4]+ 279.046763 171.0
[M+K]+ 299.976098 157.9
[M+H-H2O]+ 244.010200 147.8
[M+HCOO]- 306.011141 167.3
[M+CH3COO]- 320.026791 191.4
[M+Na-2H]- 281.987606 156.9
[M]+ 261.01239142 158.6
[M]- 261.01348858 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