CID 218781

Brn 1504251

Structural Information

Molecular Formula
C18H26N2O4S2
SMILES
CC1=CC2=C(C=C1)N=C(C=C2C)OCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C18H26N2O4S2/c1-14-6-7-17-16(12-14)15(2)13-18(20-17)24-10-5-3-4-8-19-9-11-25-26(21,22)23/h6-7,12-13,19H,3-5,8-11H2,1-2H3,(H,21,22,23)
InChIKey
GKOVMTHKJDWVMC-UHFFFAOYSA-N
Compound name
4,6-dimethyl-2-[5-(2-sulfosulfanylethylamino)pentoxy]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1334 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14068 189.6
[M+Na]+ 421.12262 195.5
[M-H]- 397.12612 189.9
[M+NH4]+ 416.16722 200.2
[M+K]+ 437.09656 188.8
[M+H-H2O]+ 381.13066 181.9
[M+HCOO]- 443.13160 198.0
[M+CH3COO]- 457.14725 219.3
[M+Na-2H]- 419.10807 192.1
[M]+ 398.13285 197.0
[M]- 398.13395 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.