CID 55249

84384-95-2

Structural Information

Molecular Formula
C18H22N2O4S
SMILES
CC(C)C1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCC2=CC=CC=N2
InChI
InChI=1S/C18H22N2O4S/c1-14(2)15-7-6-9-17(13-15)24-18(21)20(3)25(22)23-12-10-16-8-4-5-11-19-16/h4-9,11,13-14H,10,12H2,1-3H3
InChIKey
NGBSGOAYCXNBNX-UHFFFAOYSA-N
Compound name
(3-propan-2-ylphenyl) N-methyl-N-(2-pyridin-2-ylethoxysulfinyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

362.13004 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13732 184.6
[M+Na]+ 385.11926 188.9
[M-H]- 361.12276 190.7
[M+NH4]+ 380.16386 195.9
[M+K]+ 401.09320 187.0
[M+H-H2O]+ 345.12730 175.0
[M+HCOO]- 407.12824 200.8
[M+CH3COO]- 421.14389 217.5
[M+Na-2H]- 383.10471 184.0
[M]+ 362.12949 190.9
[M]- 362.13059 190.9
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

patents stripe