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]+ 332.131476 178.8
[M+Na]+ 354.113418 183.4
[M-H]- 330.116924 186.3
[M+NH4]+ 349.158023 193.0
[M+K]+ 370.087358 181.1
[M+H-H2O]+ 314.121460 170.0
[M+HCOO]- 376.122401 196.9
[M+CH3COO]- 390.138051 212.6
[M+Na-2H]- 352.098866 178.8
[M]+ 331.12365142 184.5
[M]- 331.12474858 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