CID 55282

84603-45-2

Structural Information

Molecular Formula
C17H20N2O4S
SMILES
CC1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCCC2=CC=CC=N2
InChI
InChI=1S/C17H20N2O4S/c1-14-7-5-10-16(13-14)23-17(20)19(2)24(21)22-12-6-9-15-8-3-4-11-18-15/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3
InChIKey
OWVJHRXNPAVEIO-UHFFFAOYSA-N
Compound name
(3-methylphenyl) N-methyl-N-(3-pyridin-2-ylpropoxysulfinyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.11438 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12166 180.4
[M+Na]+ 371.10360 185.5
[M-H]- 347.10710 186.6
[M+NH4]+ 366.14820 192.4
[M+K]+ 387.07754 183.2
[M+H-H2O]+ 331.11164 170.8
[M+HCOO]- 393.11258 197.9
[M+CH3COO]- 407.12823 213.6
[M+Na-2H]- 369.08905 181.3
[M]+ 348.11383 186.9
[M]- 348.11493 186.9
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.