CID 221084

Nsc4925

Structural Information

Molecular Formula
C11H12ClN5O
SMILES
CC1=NN=C(N1NC(=O)NC2=CC(=CC=C2)Cl)C
InChI
InChI=1S/C11H12ClN5O/c1-7-14-15-8(2)17(7)16-11(18)13-10-5-3-4-9(12)6-10/h3-6H,1-2H3,(H2,13,16,18)
InChIKey
OWCSOHWQQXPTCW-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

265.07303 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08031 158.8
[M+Na]+ 288.06225 168.4
[M-H]- 264.06575 162.4
[M+NH4]+ 283.10685 173.7
[M+K]+ 304.03619 163.5
[M+H-H2O]+ 248.07029 149.8
[M+HCOO]- 310.07123 177.8
[M+CH3COO]- 324.08688 198.9
[M+Na-2H]- 286.04770 162.9
[M]+ 265.07248 160.8
[M]- 265.07358 160.8
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

patents stripe