CID 145875169

2168527-74-8

Structural Information

Molecular Formula
C5H7NO2S2
SMILES
C(CSCC(=O)O)N=C=S
InChI
InChI=1S/C5H7NO2S2/c7-5(8)3-10-2-1-6-4-9/h1-3H2,(H,7,8)
InChIKey
PBIFXGKRCHYJCA-UHFFFAOYSA-N
Compound name
2-(2-isothiocyanatoethylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.99182 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.999096 133.9
[M+Na]+ 199.981038 140.7
[M-H]- 175.984544 133.9
[M+NH4]+ 195.025643 153.9
[M+K]+ 215.954978 137.1
[M+H-H2O]+ 159.989080 128.2
[M+HCOO]- 221.990021 147.1
[M+CH3COO]- 236.005671 179.1
[M+Na-2H]- 197.966486 134.7
[M]+ 176.99127142 136.5
[M]- 176.99236858 136.5
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.