CID 482067

Stk781703

Structural Information

Molecular Formula
C12H14N4OS
SMILES
CC1=NN=C(S1)NC(=O)NCCC2=CC=CC=C2
InChI
InChI=1S/C12H14N4OS/c1-9-15-16-12(18-9)14-11(17)13-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,13,14,16,17)
InChIKey
LINPESKQOJLYQT-UHFFFAOYSA-N
Compound name
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.08884 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09612 157.3
[M+Na]+ 285.07806 164.6
[M-H]- 261.08156 161.9
[M+NH4]+ 280.12266 173.1
[M+K]+ 301.05200 160.5
[M+H-H2O]+ 245.08610 148.8
[M+HCOO]- 307.08704 177.0
[M+CH3COO]- 321.10269 196.6
[M+Na-2H]- 283.06351 160.3
[M]+ 262.08829 158.8
[M]- 262.08939 158.8
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.