CID 53632

77248-47-6

Structural Information

Molecular Formula
C22H29NO3S2
SMILES
CC1=C(C=CC(=C1)C(C)(C)C)SS(=O)CNC(=O)OC2=CC=CC(=C2)C(C)C
InChI
InChI=1S/C22H29NO3S2/c1-15(2)17-8-7-9-19(13-17)26-21(24)23-14-28(25)27-20-11-10-18(12-16(20)3)22(4,5)6/h7-13,15H,14H2,1-6H3,(H,23,24)
InChIKey
BAHFWFXONIVCAW-UHFFFAOYSA-N
Compound name
(3-propan-2-ylphenyl) N-[(4-tert-butyl-2-methylphenyl)sulfanylsulfinylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

419.15887 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16615 198.9
[M+Na]+ 442.14809 203.0
[M-H]- 418.15159 204.2
[M+NH4]+ 437.19269 209.5
[M+K]+ 458.12203 197.6
[M+H-H2O]+ 402.15613 190.6
[M+HCOO]- 464.15707 206.9
[M+CH3COO]- 478.17272 227.3
[M+Na-2H]- 440.13354 195.7
[M]+ 419.15832 204.3
[M]- 419.15942 204.3
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