CID 3033011

Carbamic acid, ((p-tert-butylphenyl)thio)methyl-, m-isopropylphenyl ester

Structural Information

Molecular Formula
C21H27NO2S
SMILES
CC(C)C1=CC(=CC=C1)OC(=O)N(C)SC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C21H27NO2S/c1-15(2)16-8-7-9-18(14-16)24-20(23)22(6)25-19-12-10-17(11-13-19)21(3,4)5/h7-15H,1-6H3
InChIKey
IKHXXZSISPDUHH-UHFFFAOYSA-N
Compound name
(3-propan-2-ylphenyl) N-(4-tert-butylphenyl)sulfanyl-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.17624 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18352 187.4
[M+Na]+ 380.16546 192.2
[M-H]- 356.16896 195.0
[M+NH4]+ 375.21006 201.2
[M+K]+ 396.13940 189.3
[M+H-H2O]+ 340.17350 179.1
[M+HCOO]- 402.17444 202.7
[M+CH3COO]- 416.19009 220.4
[M+Na-2H]- 378.15091 186.2
[M]+ 357.17569 192.7
[M]- 357.17679 192.7
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.