CID 31990

23563-78-2

Structural Information

Molecular Formula
C14H22N2O5S2
SMILES
CCOC(=O)C1=CC=C(C=C1)NCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C14H22N2O5S2/c1-2-21-14(17)12-4-6-13(7-5-12)16-9-3-8-15-10-11-22-23(18,19)20/h4-7,15-16H,2-3,8-11H2,1H3,(H,18,19,20)
InChIKey
UAAJQWHHGULTSL-UHFFFAOYSA-N
Compound name
1-ethoxycarbonyl-4-[3-(2-sulfosulfanylethylamino)propylamino]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.09702 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10430 180.0
[M+Na]+ 385.08624 183.2
[M-H]- 361.08974 180.3
[M+NH4]+ 380.13084 191.1
[M+K]+ 401.06018 177.8
[M+H-H2O]+ 345.09428 172.0
[M+HCOO]- 407.09522 191.0
[M+CH3COO]- 421.11087 211.6
[M+Na-2H]- 383.07169 181.5
[M]+ 362.09647 184.7
[M]- 362.09757 184.7
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.