CID 55246

84384-87-2

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CC1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCC2=CC=CC=N2
InChI
InChI=1S/C16H18N2O4S/c1-13-6-5-8-15(12-13)22-16(19)18(2)23(20)21-11-9-14-7-3-4-10-17-14/h3-8,10,12H,9,11H2,1-2H3
InChIKey
HFTQDXLLOQFODA-UHFFFAOYSA-N
Compound name
(3-methylphenyl) N-methyl-N-(2-pyridin-2-ylethoxysulfinyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09872 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 173.9
[M+Na]+ 357.08794 185.3
[M+NH4]+ 352.13254 180.3
[M+K]+ 373.06188 178.2
[M-H]- 333.09144 176.9
[M+Na-2H]- 355.07339 181.2
[M]+ 334.09817 176.7
[M]- 334.09927 176.7
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

No patent data available for this compound.