CID 58257

101361-01-7

Structural Information

Molecular Formula
C18H28NO2S
SMILES
CC[N+](C)(CC)CCOC(=O)C1(CCC1)SC2=CC=CC=C2
InChI
InChI=1S/C18H28NO2S/c1-4-19(3,5-2)14-15-21-17(20)18(12-9-13-18)22-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-15H2,1-3H3/q+1
InChIKey
DRIHWFTXUHTJAH-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(1-phenylsulfanylcyclobutanecarbonyl)oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.18408 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.19136 174.1
[M+Na]+ 345.17330 175.6
[M-H]- 321.17680 180.4
[M+NH4]+ 340.21790 184.0
[M+K]+ 361.14724 170.9
[M+H-H2O]+ 305.18134 163.6
[M+HCOO]- 367.18228 188.5
[M+CH3COO]- 381.19793 206.7
[M+Na-2H]- 343.15875 178.1
[M]+ 322.18353 184.9
[M]- 322.18463 184.9
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

No patent data available for this compound.