CID 3001082

Ly73497

Structural Information

Molecular Formula
C12H13N3S2
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=NC=CS2
InChI
InChI=1S/C12H13N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15,16)
InChIKey
ANUSGJXVCFPWMQ-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

731
Patents

263.05508 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06236 155.1
[M+Na]+ 286.04430 162.2
[M-H]- 262.04780 160.2
[M+NH4]+ 281.08890 172.3
[M+K]+ 302.01824 156.2
[M+H-H2O]+ 246.05234 147.7
[M+HCOO]- 308.05328 170.1
[M+CH3COO]- 322.06893 166.3
[M+Na-2H]- 284.02975 156.8
[M]+ 263.05453 155.3
[M]- 263.05563 155.3
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