CID 2735011

38449-49-9

Structural Information

Molecular Formula
C7H9NO2S2
SMILES
CCOC(=O)CC1=CSC(=S)N1
InChI
InChI=1S/C7H9NO2S2/c1-2-10-6(9)3-5-4-12-7(11)8-5/h4H,2-3H2,1H3,(H,8,11)
InChIKey
ZIXKPHHHPPZJFK-UHFFFAOYSA-N
Compound name
ethyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

53
Patents

203.00748 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.014756 140.6
[M+Na]+ 225.996698 150.0
[M-H]- 202.000204 142.0
[M+NH4]+ 221.041303 160.4
[M+K]+ 241.970638 145.7
[M+H-H2O]+ 186.004740 135.3
[M+HCOO]- 248.005681 152.5
[M+CH3COO]- 262.021331 177.8
[M+Na-2H]- 223.982146 139.3
[M]+ 203.00693142 143.4
[M]- 203.00802858 143.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe