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]+ 328.07842 171.3
[M+Na]+ 350.06036 178.7
[M-H]- 326.06386 172.2
[M+NH4]+ 345.10496 185.9
[M+K]+ 366.03430 172.2
[M+H-H2O]+ 310.06840 165.1
[M+HCOO]- 372.06934 182.9
[M+CH3COO]- 386.08499 203.7
[M+Na-2H]- 348.04581 174.2
[M]+ 327.07059 174.4
[M]- 327.07169 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.