CID 3070558

3-isopropylphenyl (butoxysulfenyl)(methyl)carbamate

Structural Information

Molecular Formula

C₁₅H₂₃NO₃S

SMILES

CCCCOSN(C)C(=O)OC1=CC=CC(=C1)C(C)C

InChI

InChI=1S/C15H23NO3S/c1-5-6-10-18-20-16(4)15(17)19-14-9-7-8-13(11-14)12(2)3/h7-9,11-12H,5-6,10H2,1-4H3

InChIKey

QBBOWSPLJPPULT-UHFFFAOYSA-N

Compound name

(3-propan-2-ylphenyl) N-butoxysulfanyl-N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 297.13986 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.147136	171.3
[M+Na]+	320.129078	175.9
[M-H]-	296.132584	175.7
[M+NH4]+	315.173683	187.4
[M+K]+	336.103018	174.7
[M+H-H2O]+	280.137120	163.6
[M+HCOO]-	342.138061	188.8
[M+CH3COO]-	356.153711	208.0
[M+Na-2H]-	318.114526	170.1
[M]+	297.13931142	178.6
[M]-	297.14040858	178.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe