CID 870137

Urea, n-(5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl)-n'-phenyl-

Structural Information

Molecular Formula
C16H12N4O3S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C(S3)NC(=O)NC4=CC=CC=C4
InChI
InChI=1S/C16H12N4O3S/c21-15(17-11-4-2-1-3-5-11)18-16-20-19-14(24-16)10-6-7-12-13(8-10)23-9-22-12/h1-8H,9H2,(H2,17,18,20,21)
InChIKey
AQGWFVILXOJNAN-UHFFFAOYSA-N
Compound name
1-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

340.06302 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.07030 172.7
[M+Na]+ 363.05224 181.2
[M-H]- 339.05574 183.3
[M+NH4]+ 358.09684 185.3
[M+K]+ 379.02618 179.1
[M+H-H2O]+ 323.06028 165.5
[M+HCOO]- 385.06122 191.0
[M+CH3COO]- 399.07687 184.4
[M+Na-2H]- 361.03769 176.3
[M]+ 340.06247 176.3
[M]- 340.06357 176.3
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

No patent data available for this compound.