CID 217517

Brn 2482098

Structural Information

Molecular Formula
C18H31NO4S2
SMILES
CC(C)C1=CC(=C(C=C1)OCCCCNCCSS(=O)(=O)O)C(C)C
InChI
InChI=1S/C18H31NO4S2/c1-14(2)16-7-8-18(17(13-16)15(3)4)23-11-6-5-9-19-10-12-24-25(20,21)22/h7-8,13-15,19H,5-6,9-12H2,1-4H3,(H,20,21,22)
InChIKey
PPAUTAJXWWGFIP-UHFFFAOYSA-N
Compound name
2,4-di(propan-2-yl)-1-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.16946 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.17674 190.8
[M+Na]+ 412.15868 193.6
[M-H]- 388.16218 191.0
[M+NH4]+ 407.20328 201.6
[M+K]+ 428.13262 188.3
[M+H-H2O]+ 372.16672 183.1
[M+HCOO]- 434.16766 198.1
[M+CH3COO]- 448.18331 219.4
[M+Na-2H]- 410.14413 187.9
[M]+ 389.16891 197.0
[M]- 389.17001 197.0
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.