CID 222304

6642-32-6

Structural Information

Molecular Formula
C9H9N5O
SMILES
C1=CC=C(C=C1)C2=NC(=NN2)NC(=O)N
InChI
InChI=1S/C9H9N5O/c10-8(15)12-9-11-7(13-14-9)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14,15)
InChIKey
RUQGXFJIPMDCFD-UHFFFAOYSA-N
Compound name
(5-phenyl-1H-1,2,4-triazol-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

6
Patents

203.0807 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08798 141.6
[M+Na]+ 226.06992 149.1
[M-H]- 202.07342 143.3
[M+NH4]+ 221.11452 156.5
[M+K]+ 242.04386 145.2
[M+H-H2O]+ 186.07796 132.5
[M+HCOO]- 248.07890 163.9
[M+CH3COO]- 262.09455 184.5
[M+Na-2H]- 224.05537 147.6
[M]+ 203.08015 137.5
[M]- 203.08125 137.5
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