CID 21133161

N,n'-bis(2-mercaptoethyl)isophthalamide

Structural Information

Molecular Formula
C12H16N2O2S2
SMILES
C1=CC(=CC(=C1)C(=O)NCCS)C(=O)NCCS
InChI
InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)
InChIKey
JUTBAVRYDAKVGQ-UHFFFAOYSA-N
Compound name
1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

355
Patents

284.0653 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07258 162.0
[M+Na]+ 307.05452 166.8
[M-H]- 283.05802 164.5
[M+NH4]+ 302.09912 177.5
[M+K]+ 323.02846 161.8
[M+H-H2O]+ 267.06256 154.5
[M+HCOO]- 329.06350 174.6
[M+CH3COO]- 343.07915 202.2
[M+Na-2H]- 305.03997 161.8
[M]+ 284.06475 164.4
[M]- 284.06585 164.4
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.