CID 302463

4153-67-7

Structural Information

Molecular Formula
C11H16N2O3S2
SMILES
C1=CC=C(C=C1)CCCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C11H16N2O3S2/c12-11(9-17-18(14,15)16)13-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,12,13)(H,14,15,16)
InChIKey
SXNMJYSGSPCIKA-UHFFFAOYSA-N
Compound name
3-[(1-amino-2-sulfosulfanylethylidene)amino]propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.06024 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06752 162.7
[M+Na]+ 311.04946 167.8
[M-H]- 287.05296 164.5
[M+NH4]+ 306.09406 177.4
[M+K]+ 327.02340 162.3
[M+H-H2O]+ 271.05750 155.4
[M+HCOO]- 333.05844 175.1
[M+CH3COO]- 347.07409 199.1
[M+Na-2H]- 309.03491 164.6
[M]+ 288.05969 164.2
[M]- 288.06079 164.2
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.