CID 482069

1-phenethyl-3-(1,3,4-thiadiazol-2-yl)urea

Structural Information

Molecular Formula
C11H12N4OS
SMILES
C1=CC=C(C=C1)CCNC(=O)NC2=NN=CS2
InChI
InChI=1S/C11H12N4OS/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
CMVXDTZLAMQERS-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-(1,3,4-thiadiazol-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07318 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08046 152.3
[M+Na]+ 271.06240 159.2
[M-H]- 247.06590 156.6
[M+NH4]+ 266.10700 168.4
[M+K]+ 287.03634 155.3
[M+H-H2O]+ 231.07044 143.7
[M+HCOO]- 293.07138 172.4
[M+CH3COO]- 307.08703 192.5
[M+Na-2H]- 269.04785 156.5
[M]+ 248.07263 153.0
[M]- 248.07373 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.