CID 217543

38920-70-6

Structural Information

Molecular Formula
C15H25NOS
SMILES
CC1=C(C(=C(C=C1)C)OCCCCNCCS)C
InChI
InChI=1S/C15H25NOS/c1-12-6-7-13(2)15(14(12)3)17-10-5-4-8-16-9-11-18/h6-7,16,18H,4-5,8-11H2,1-3H3
InChIKey
UYZITULWZXEXHE-UHFFFAOYSA-N
Compound name
2-[4-(2,3,6-trimethylphenoxy)butylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.16568 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.17296 162.9
[M+Na]+ 290.15490 169.6
[M-H]- 266.15840 166.4
[M+NH4]+ 285.19950 180.6
[M+K]+ 306.12884 165.6
[M+H-H2O]+ 250.16294 156.0
[M+HCOO]- 312.16388 181.3
[M+CH3COO]- 326.17953 203.4
[M+Na-2H]- 288.14035 163.1
[M]+ 267.16513 168.9
[M]- 267.16623 168.9
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.