CID 38996181

874508-46-0

Structural Information

Molecular Formula
C6H8N2O2S2
SMILES
C1=C(N=C(S1)N)CSCC(=O)O
InChI
InChI=1S/C6H8N2O2S2/c7-6-8-4(2-12-6)1-11-3-5(9)10/h2H,1,3H2,(H2,7,8)(H,9,10)
InChIKey
HJGCGBONOSWMAT-UHFFFAOYSA-N
Compound name
2-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.00272 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01000 139.5
[M+Na]+ 226.99194 147.9
[M-H]- 202.99544 140.2
[M+NH4]+ 222.03654 158.5
[M+K]+ 242.96588 143.8
[M+H-H2O]+ 186.99998 133.7
[M+HCOO]- 249.00092 151.8
[M+CH3COO]- 263.01657 180.5
[M+Na-2H]- 224.97739 138.6
[M]+ 204.00217 140.9
[M]- 204.00327 140.9
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.