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
6
Annotation Hits

7
References

517
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

literature stripe

Patent stripe

patents stripe