CID 3072149

141078-95-7

Structural Information

Molecular Formula
C22H17Cl2N3O
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2C3=C(C=C(C=C3)Cl)Cl)COC4=CC=CC=C4
InChI
InChI=1S/C22H17Cl2N3O/c1-15-7-10-17(11-8-15)27-21(14-28-18-5-3-2-4-6-18)25-26-22(27)19-12-9-16(23)13-20(19)24/h2-13H,14H2,1H3
InChIKey
KDEMFGLZHRTUIH-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.07486 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.08214 196.5
[M+Na]+ 432.06408 207.2
[M-H]- 408.06758 204.6
[M+NH4]+ 427.10868 205.7
[M+K]+ 448.03802 198.1
[M+H-H2O]+ 392.07212 184.1
[M+HCOO]- 454.07306 207.1
[M+CH3COO]- 468.08871 205.9
[M+Na-2H]- 430.04953 196.5
[M]+ 409.07431 201.7
[M]- 409.07541 201.7
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.