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]+ 177.99910 133.9
[M+Na]+ 199.98104 140.7
[M-H]- 175.98454 133.9
[M+NH4]+ 195.02564 153.9
[M+K]+ 215.95498 137.1
[M+H-H2O]+ 159.98908 128.2
[M+HCOO]- 221.99002 147.1
[M+CH3COO]- 236.00567 179.1
[M+Na-2H]- 197.96649 134.7
[M]+ 176.99127 136.5
[M]- 176.99237 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.