CID 3001112

149486-83-9

Structural Information

Molecular Formula
C13H13N3O2S2
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=NC(=CS2)C(=O)O
InChI
InChI=1S/C13H13N3O2S2/c17-11(18)10-8-20-13(15-10)16-12(19)14-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H2,14,15,16,19)
InChIKey
JSBCIURCEKCZMK-UHFFFAOYSA-N
Compound name
2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

307.04492 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05220 166.6
[M+Na]+ 330.03414 172.8
[M-H]- 306.03764 170.4
[M+NH4]+ 325.07874 181.1
[M+K]+ 346.00808 166.6
[M+H-H2O]+ 290.04218 159.3
[M+HCOO]- 352.04312 179.2
[M+CH3COO]- 366.05877 201.1
[M+Na-2H]- 328.01959 166.4
[M]+ 307.04437 167.1
[M]- 307.04547 167.1
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