CID 221081

53609-32-8

Structural Information

Molecular Formula
C11H13N5O
SMILES
CC1=NN=C(N1NC(=O)NC2=CC=CC=C2)C
InChI
InChI=1S/C11H13N5O/c1-8-13-14-9(2)16(8)15-11(17)12-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,12,15,17)
InChIKey
KNLGAFRWDBYJLM-UHFFFAOYSA-N
Compound name
1-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.11201 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.11929 151.2
[M+Na]+ 254.10123 159.2
[M-H]- 230.10473 154.8
[M+NH4]+ 249.14583 166.4
[M+K]+ 270.07517 156.1
[M+H-H2O]+ 214.10927 141.7
[M+HCOO]- 276.11021 175.0
[M+CH3COO]- 290.12586 194.0
[M+Na-2H]- 252.08668 156.7
[M]+ 231.11146 150.9
[M]- 231.11256 150.9
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.