CID 55247

Methyl((2-pyridinylmethoxy)sulfinyl)carbamic acid 3-methylphenyl ester

Structural Information

Molecular Formula
C15H16N2O4S
SMILES
CC1=CC(=CC=C1)OC(=O)N(C)S(=O)OCC2=CC=CC=N2
InChI
InChI=1S/C15H16N2O4S/c1-12-6-5-8-14(10-12)21-15(18)17(2)22(19)20-11-13-7-3-4-9-16-13/h3-10H,11H2,1-2H3
InChIKey
MTRGAROYLHAWBX-UHFFFAOYSA-N
Compound name
(3-methylphenyl) N-methyl-N-(pyridin-2-ylmethoxysulfinyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.08307 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09035 171.5
[M+Na]+ 343.07229 177.5
[M-H]- 319.07579 178.2
[M+NH4]+ 338.11689 184.7
[M+K]+ 359.04623 175.7
[M+H-H2O]+ 303.08033 162.3
[M+HCOO]- 365.08127 189.7
[M+CH3COO]- 379.09692 207.8
[M+Na-2H]- 341.05774 173.4
[M]+ 320.08252 177.3
[M]- 320.08362 177.3
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