CID 99140

13514-27-7

Structural Information

Molecular Formula
C13H17N3O3S2
SMILES
C1=CC=C2C(=C1)C(=CN2)CCCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C13H17N3O3S2/c14-13(9-20-21(17,18)19)15-7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,16H,3-4,7,9H2,(H2,14,15)(H,17,18,19)
InChIKey
TZMUWWOOCIMOBN-UHFFFAOYSA-N
Compound name
3-[3-[(1-amino-2-sulfosulfanylethylidene)amino]propyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.07114 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.078416 171.3
[M+Na]+ 350.060358 178.7
[M-H]- 326.063864 172.2
[M+NH4]+ 345.104963 185.9
[M+K]+ 366.034298 172.2
[M+H-H2O]+ 310.068400 165.1
[M+HCOO]- 372.069341 182.9
[M+CH3COO]- 386.084991 203.7
[M+Na-2H]- 348.045806 174.2
[M]+ 327.07059142 174.4
[M]- 327.07168858 174.4
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.