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 175.9
[M+Na]+ 357.08794 181.5
[M-H]- 333.09144 182.4
[M+NH4]+ 352.13254 188.6
[M+K]+ 373.06188 179.4
[M+H-H2O]+ 317.09598 166.6
[M+HCOO]- 379.09692 193.8
[M+CH3COO]- 393.11257 210.7
[M+Na-2H]- 355.07339 177.4
[M]+ 334.09817 182.1
[M]- 334.09927 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.