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]+ 240.105276 154.0
[M+Na]+ 262.087218 160.2
[M-H]- 238.090724 157.4
[M+NH4]+ 257.131823 172.0
[M+K]+ 278.061158 157.3
[M+H-H2O]+ 222.095260 147.2
[M+HCOO]- 284.096201 172.8
[M+CH3COO]- 298.111851 192.8
[M+Na-2H]- 260.072666 155.9
[M]+ 239.09745142 158.0
[M]- 239.09854858 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