CID 48965

Brn 3315164

Structural Information

Molecular Formula
C15H23NO2S
SMILES
CCN(CC)CCCOC(=O)C1=CC(=CC=C1)SC
InChI
InChI=1S/C15H23NO2S/c1-4-16(5-2)10-7-11-18-15(17)13-8-6-9-14(12-13)19-3/h6,8-9,12H,4-5,7,10-11H2,1-3H3
InChIKey
OBXRRRNYLLMSNP-UHFFFAOYSA-N
Compound name
3-(diethylamino)propyl 3-methylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.14496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.15224 167.5
[M+Na]+ 304.13418 172.5
[M-H]- 280.13768 171.8
[M+NH4]+ 299.17878 184.4
[M+K]+ 320.10812 170.3
[M+H-H2O]+ 264.14222 159.9
[M+HCOO]- 326.14316 185.8
[M+CH3COO]- 340.15881 205.8
[M+Na-2H]- 302.11963 167.2
[M]+ 281.14441 174.0
[M]- 281.14551 174.0
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

No patent data available for this compound.