CID 3035180

34272-64-5

Structural Information

Molecular Formula
C6H7NO2S2
SMILES
CC1=C(SC(=S)N1)CC(=O)O
InChI
InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)
InChIKey
KYBOCQHDFLVQIB-UHFFFAOYSA-N
Compound name
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

251
Patents

188.99182 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.99910 135.7
[M+Na]+ 211.98104 145.7
[M-H]- 187.98454 136.1
[M+NH4]+ 207.02564 155.5
[M+K]+ 227.95498 140.7
[M+H-H2O]+ 171.98908 131.1
[M+HCOO]- 233.99002 146.3
[M+CH3COO]- 248.00567 174.2
[M+Na-2H]- 209.96649 133.9
[M]+ 188.99127 136.8
[M]- 188.99237 136.8
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