CID 40087

Thidiazuron

Structural Information

Molecular Formula
C9H8N4OS
SMILES
C1=CC=C(C=C1)NC(=O)NC2=CN=NS2
InChI
InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14)
InChIKey
HFCYZXMHUIHAQI-UHFFFAOYSA-N
Compound name
1-phenyl-3-(thiadiazol-5-yl)urea
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

212
References

20536
Patents

220.04189 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04917 143.7
[M+Na]+ 243.03111 151.6
[M-H]- 219.03461 148.5
[M+NH4]+ 238.07571 161.0
[M+K]+ 259.00505 148.1
[M+H-H2O]+ 203.03915 135.5
[M+HCOO]- 265.04009 164.5
[M+CH3COO]- 279.05574 156.2
[M+Na-2H]- 241.01656 148.9
[M]+ 220.04134 143.8
[M]- 220.04244 143.8
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