CID 26606

Acd 7029

Structural Information

Molecular Formula
C12H17NO2S
SMILES
CC(C)C1=C(C=CC(=C1)OC(=O)NC)SC
InChI
InChI=1S/C12H17NO2S/c1-8(2)10-7-9(15-12(14)13-3)5-6-11(10)16-4/h5-8H,1-4H3,(H,13,14)
InChIKey
COEYNUSLWGVZRD-UHFFFAOYSA-N
Compound name
(4-methylsulfanyl-3-propan-2-ylphenyl) N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

239.098 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10528 153.7
[M+Na]+ 262.08722 160.5
[M-H]- 238.09072 157.6
[M+NH4]+ 257.13182 172.0
[M+K]+ 278.06116 158.1
[M+H-H2O]+ 222.09526 147.3
[M+HCOO]- 284.09620 171.4
[M+CH3COO]- 298.11185 194.8
[M+Na-2H]- 260.07267 153.9
[M]+ 239.09745 157.6
[M]- 239.09855 157.6
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