CID 3033462

Brn 1139426

Structural Information

Molecular Formula
C18H28N2O2S
SMILES
CC(C)CCOC1=CC=C(C=C1)C(=S)NCCN2CCOCC2
InChI
InChI=1S/C18H28N2O2S/c1-15(2)7-12-22-17-5-3-16(4-6-17)18(23)19-8-9-20-10-13-21-14-11-20/h3-6,15H,7-14H2,1-2H3,(H,19,23)
InChIKey
JVAAQLWIGLYQJQ-UHFFFAOYSA-N
Compound name
4-(3-methylbutoxy)-N-(2-morpholin-4-ylethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.18716 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19444 182.2
[M+Na]+ 359.17638 184.0
[M-H]- 335.17988 186.2
[M+NH4]+ 354.22098 192.9
[M+K]+ 375.15032 181.1
[M+H-H2O]+ 319.18442 173.1
[M+HCOO]- 381.18536 193.3
[M+CH3COO]- 395.20101 211.6
[M+Na-2H]- 357.16183 180.9
[M]+ 336.18661 182.2
[M]- 336.18771 182.2
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.