CID 3001110

Pett cn deriv.

Structural Information

Molecular Formula
C13H12N4S2
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=NC(=CS2)C#N
InChI
InChI=1S/C13H12N4S2/c14-8-11-9-19-13(16-11)17-12(18)15-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17,18)
InChIKey
BZAWZCHHJAFXDY-UHFFFAOYSA-N
Compound name
1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

288.05035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05763 173.0
[M+Na]+ 311.03957 182.6
[M-H]- 287.04307 177.6
[M+NH4]+ 306.08417 187.6
[M+K]+ 327.01351 176.4
[M+H-H2O]+ 271.04761 158.8
[M+HCOO]- 333.04855 184.0
[M+CH3COO]- 347.06420 182.0
[M+Na-2H]- 309.02502 172.9
[M]+ 288.04980 168.6
[M]- 288.05090 168.6
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

No patent data available for this compound.