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]+ 335.105996 175.9
[M+Na]+ 357.087938 181.5
[M-H]- 333.091444 182.4
[M+NH4]+ 352.132543 188.6
[M+K]+ 373.061878 179.4
[M+H-H2O]+ 317.095980 166.6
[M+HCOO]- 379.096921 193.8
[M+CH3COO]- 393.112571 210.7
[M+Na-2H]- 355.073386 177.4
[M]+ 334.09817142 182.1
[M]- 334.09926858 182.1
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.