CID 99138

Methanethiol, n-(2-(p-tolylthio)ethyl)amidino-, hydrogen thiosulfate

Structural Information

Molecular Formula
C11H16N2O3S3
SMILES
CC1=CC=C(C=C1)SCCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C11H16N2O3S3/c1-9-2-4-10(5-3-9)17-7-6-13-11(12)8-18-19(14,15)16/h2-5H,6-8H2,1H3,(H2,12,13)(H,14,15,16)
InChIKey
CZGYJVKTYKYBAG-UHFFFAOYSA-N
Compound name
1-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethylsulfanyl]-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.03232 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.03960 169.1
[M+Na]+ 343.02154 174.1
[M-H]- 319.02504 169.7
[M+NH4]+ 338.06614 182.1
[M+K]+ 358.99548 166.2
[M+H-H2O]+ 303.02958 161.5
[M+HCOO]- 365.03052 175.0
[M+CH3COO]- 379.04617 205.3
[M+Na-2H]- 341.00699 169.8
[M]+ 320.03177 169.8
[M]- 320.03287 169.8
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.