CID 49045

Brn 3334020

Structural Information

Molecular Formula
C18H29NO2S
SMILES
CCCCSC1=CC=CC=C1C(=O)OCCCN(CC)CC
InChI
InChI=1S/C18H29NO2S/c1-4-7-15-22-17-12-9-8-11-16(17)18(20)21-14-10-13-19(5-2)6-3/h8-9,11-12H,4-7,10,13-15H2,1-3H3
InChIKey
VYQIIEXKJBPURE-UHFFFAOYSA-N
Compound name
3-(diethylamino)propyl 2-butylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.1919 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.19918 180.9
[M+Na]+ 346.18112 184.6
[M-H]- 322.18462 184.6
[M+NH4]+ 341.22572 196.1
[M+K]+ 362.15506 181.6
[M+H-H2O]+ 306.18916 172.7
[M+HCOO]- 368.19010 198.1
[M+CH3COO]- 382.20575 214.7
[M+Na-2H]- 344.16657 179.1
[M]+ 323.19135 188.5
[M]- 323.19245 188.5
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.