CID 217516

Brn 2480705

Structural Information

Molecular Formula
C17H29NO4S2
SMILES
CC1=CC(=C(C=C1)OCCCCNCCSS(=O)(=O)O)C(C)(C)C
InChI
InChI=1S/C17H29NO4S2/c1-14-7-8-16(15(13-14)17(2,3)4)22-11-6-5-9-18-10-12-23-24(19,20)21/h7-8,13,18H,5-6,9-12H2,1-4H3,(H,19,20,21)
InChIKey
OEBJTLJHBPKNAJ-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-methyl-1-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.1538 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16108 188.2
[M+Na]+ 398.14302 192.5
[M-H]- 374.14652 188.8
[M+NH4]+ 393.18762 200.0
[M+K]+ 414.11696 186.8
[M+H-H2O]+ 358.15106 181.0
[M+HCOO]- 420.15200 196.6
[M+CH3COO]- 434.16765 214.7
[M+Na-2H]- 396.12847 188.7
[M]+ 375.15325 194.6
[M]- 375.15435 194.6
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.