CID 27968

Hooker hrs-1667

Structural Information

Molecular Formula
C12H17NO2S
SMILES
CNC(=O)OC1=CC=CC=C1CCCSC
InChI
InChI=1S/C12H17NO2S/c1-13-12(14)15-11-8-4-3-6-10(11)7-5-9-16-2/h3-4,6,8H,5,7,9H2,1-2H3,(H,13,14)
InChIKey
NBUCQPQCJZGMQW-UHFFFAOYSA-N
Compound name
[2-(3-methylsulfanylpropyl)phenyl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

239.098 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10528 154.0
[M+Na]+ 262.08722 160.2
[M-H]- 238.09072 157.4
[M+NH4]+ 257.13182 172.0
[M+K]+ 278.06116 157.3
[M+H-H2O]+ 222.09526 147.2
[M+HCOO]- 284.09620 172.8
[M+CH3COO]- 298.11185 192.8
[M+Na-2H]- 260.07267 155.9
[M]+ 239.09745 158.0
[M]- 239.09855 158.0
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