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]+ 240.105276 153.7
[M+Na]+ 262.087218 160.5
[M-H]- 238.090724 157.6
[M+NH4]+ 257.131823 172.0
[M+K]+ 278.061158 158.1
[M+H-H2O]+ 222.095260 147.3
[M+HCOO]- 284.096201 171.4
[M+CH3COO]- 298.111851 194.8
[M+Na-2H]- 260.072666 153.9
[M]+ 239.09745142 157.6
[M]- 239.09854858 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