CID 3001116

Thiourea, n-(2-phenylethyl)-n'-1,3,4-thiadiazol-2-yl-

Structural Information

Molecular Formula
C11H12N4S2
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=NN=CS2
InChI
InChI=1S/C11H12N4S2/c16-10(14-11-15-13-8-17-11)12-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,14,15,16)
InChIKey
CKSSUWZTRWMHOY-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

264.05035 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.05763 153.7
[M+Na]+ 287.03957 161.5
[M-H]- 263.04307 157.7
[M+NH4]+ 282.08417 169.7
[M+K]+ 303.01351 155.5
[M+H-H2O]+ 247.04761 145.9
[M+HCOO]- 309.04855 168.0
[M+CH3COO]- 323.06420 164.8
[M+Na-2H]- 285.02502 156.0
[M]+ 264.04980 154.0
[M]- 264.05090 154.0
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