CID 55521

86627-72-7

Structural Information

Molecular Formula
C18H21NO3S
SMILES
CC(C)C1=CC(=CC=C1)OC(=O)N(C)SOCC2=CC=CC=C2
InChI
InChI=1S/C18H21NO3S/c1-14(2)16-10-7-11-17(12-16)22-18(20)19(3)23-21-13-15-8-5-4-6-9-15/h4-12,14H,13H2,1-3H3
InChIKey
NFWRALIJQVLAGS-UHFFFAOYSA-N
Compound name
(3-propan-2-ylphenyl) N-methyl-N-phenylmethoxysulfanylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

331.1242 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13148 178.8
[M+Na]+ 354.11342 183.4
[M-H]- 330.11692 186.3
[M+NH4]+ 349.15802 193.0
[M+K]+ 370.08736 181.1
[M+H-H2O]+ 314.12146 170.0
[M+HCOO]- 376.12240 196.9
[M+CH3COO]- 390.13805 212.6
[M+Na-2H]- 352.09887 178.8
[M]+ 331.12365 184.5
[M]- 331.12475 184.5
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