CID 3001170

172505-79-2

Structural Information

Molecular Formula
C12H13N3OS2
SMILES
C1=CC=C(C(=C1)CCNC(=S)NC2=NC=CS2)O
InChI
InChI=1S/C12H13N3OS2/c16-10-4-2-1-3-9(10)5-6-13-11(17)15-12-14-7-8-18-12/h1-4,7-8,16H,5-6H2,(H2,13,14,15,17)
InChIKey
PRHAOTURKTZAEQ-UHFFFAOYSA-N
Compound name
1-[2-(2-hydroxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

279.05002 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.05730 158.3
[M+Na]+ 302.03924 165.5
[M-H]- 278.04274 162.3
[M+NH4]+ 297.08384 174.3
[M+K]+ 318.01318 159.0
[M+H-H2O]+ 262.04728 151.2
[M+HCOO]- 324.04822 172.0
[M+CH3COO]- 338.06387 196.0
[M+Na-2H]- 300.02469 159.3
[M]+ 279.04947 158.4
[M]- 279.05057 158.4
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